2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide

C75H113N25O13S2 — CID 139442646

IUPAC2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide
SMILES[H]/N=C(\N)NCCCC1NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc2ccccc2)NC(O)C(Cc2ccccc2)NC(=O)C(CCC(=O)NCCC(=O)NCCC(=O)NC(CCCCNC(=O)CCSS)C(N)=O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC1=O
InChIInChI=1S/C75H113N25O13S2/c76-63(105)50(21-9-10-33-85-61(103)32-40-115-114)92-62(104)31-39-87-60(102)30-38-86-59(101)29-28-55-68(110)98-56(42-45-15-3-1-4-16-45)70(112)99-57(43-46-17-5-2-6-18-46)71(113)100-58(44-47-26-27-48-19-7-8-20-49(48)41-47)69(111)96-54(25-14-37-91-75(83)84)66(108)94-52(23-12-35-89-73(79)80)64(106)93-51(22-11-34-88-72(77)78)65(107)95-53(67(109)97-55)24-13-36-90-74(81)82/h1-8,15-20,26-27,41,50-58,70,99,112,114H,9-14,21-25,28-40,42-44H2,(H2,76,105)(H,85,103)(H,86,101)(H,87,102)(H,92,104)(H,93,106)(H,94,108)(H,95,107)(H,96,111)(H,97,109)(H,98,110)(H,100,113)(H4,77,78,88)(H4,79,80,89)(H4,81,82,90)(H4,83,84,91)
InChIKeyGCNYRLBFTDYUGU-UHFFFAOYSA-N
MW1637.02 g/mol
LogP-3.38
Rot. Bonds41

About 2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide

2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide (PubChem CID 139442646) has the molecular formula C75H113N25O13S2 and a molecular weight of 1637.02 g/mol. Its IUPAC name is 2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide.

Molecular Properties

Compound Name2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide
PubChem CID139442646
Molecular FormulaC75H113N25O13S2
Molecular Weight1637.02 g/mol
Exact Mass1635.84
IUPAC Name2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide
SMILES[H]/N=C(\N)NCCCC1NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc2ccccc2)NC(O)C(Cc2ccccc2)NC(=O)C(CCC(=O)NCCC(=O)NCCC(=O)NC(CCCCNC(=O)CCSS)C(N)=O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC1=O
InChIInChI=1S/C75H113N25O13S2/c76-63(105)50(21-9-10-33-85-61(103)32-40-115-114)92-62(104)31-39-87-60(102)30-38-86-59(101)29-28-55-68(110)98-56(42-45-15-3-1-4-16-45)70(112)99-57(43-46-17-5-2-6-18-46)71(113)100-58(44-47-26-27-48-19-7-8-20-49(48)41-47)69(111)96-54(25-14-37-91-75(83)84)66(108)94-52(23-12-35-89-73(79)80)64(106)93-51(22-11-34-88-72(77)78)65(107)95-53(67(109)97-55)24-13-36-90-74(81)82/h1-8,15-20,26-27,41,50-58,70,99,112,114H,9-14,21-25,28-40,42-44H2,(H2,76,105)(H,85,103)(H,86,101)(H,87,102)(H,92,104)(H,93,106)(H,94,108)(H,95,107)(H,96,111)(H,97,109)(H,98,110)(H,100,113)(H4,77,78,88)(H4,79,80,89)(H4,81,82,90)(H4,83,84,91)
InChIKeyGCNYRLBFTDYUGU-UHFFFAOYSA-N
XLogP-3.38
TPSA643.05 Ų
H-Bond Donors27
H-Bond Acceptors20
Rotatable Bonds41
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001637.02
LogP ≤ 5-3.38
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide
CID 166590078
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid
CID 176722843
2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R,20R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155224965
2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167163036
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide
CID 162670203
N-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxyacetamide
CID 172916685
2-[4-[2-[[(2R)-1-[[(2S)-1-[4-[(2S,5S,8S,11R,14S,17R,20R)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]butylamino]-6-[4-(4-bromophenyl)butanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176842523
(2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide
CID 163749387
2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+)
CID 56643438
2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial
CID 172945888
(7S,13R,16S,19R,22S,25S,31S,34S)-N-[(2S)-1-amino-6-[[(Z)-octadec-9-enoyl]amino]-1-oxohexan-2-yl]-31-(3-amino-3-oxopropyl)-19-benzyl-10,16-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-13-propan-2-yl-5,11,14,17,20,23,26,29,32,35,38,43-dodecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide
CID 158985221
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[3-[[3-oxo-3-[[4-(1,2,2-triphenylethenyl)phenyl]methylamino]propyl]disulfanyl]propanoylamino]butanoic acid
CID 118265371

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide?
The IUPAC name of 2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide (CID 139442646) is 2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide.
What is the SMILES notation for 2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide?
The canonical SMILES for 2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide is [H]/N=C(\N)NCCCC1NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc2ccccc2)NC(O)C(Cc2ccccc2)NC(=O)C(CCC(=O)NCCC(=O)NCCC(=O)NC(CCCCNC(=O)CCSS)C(N)=O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC1=O.
What is the InChIKey of 2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide?
The InChIKey is GCNYRLBFTDYUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H113N25O13S2/c76-63(105)50(21-9-10-33-85-61(103)32-40-115-114)92-62(104)31-39-87-60(102)30-38-86-59(101)29-28-55-68(110)98-56(42-45-15-3-1-4-16-45)70(112)99-57(43-46-17-5-2-6-18-46)71(113)100-58(44-47-26-27-48-19-7-8-20-49(48)41-47)69(111)96-54(25-14-37-91-75(83)84)66(108)94-52(23-12-35-89-73(79)80)64(106)93-51(22-11-34-88-72(77)78)65(107)95-53(67(109)97-55)24-13-36-90-74(81)82/h1-8,15-20,26-27,41,50-58,70,99,112,114H,9-14,21-25,28-40,42-44H2,(H2,76,105)(H,85,103)(H,86,101)(H,87,102)(H,92,104)(H,93,106)(H,94,108)(H,95,107)(H,96,111)(H,97,109)(H,98,110)(H,100,113)(H4,77,78,88)(H4,79,80,89)(H4,81,82,90)(H4,83,84,91).
What are the key properties of 2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide?
2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide has a molecular weight of 1637.02 g/mol, XLogP of -3.38, 41 rotatable bonds, 27 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide is sourced from PubChem (CID 139442646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).