(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide

C48H73N11O8S — CID 10819724

IUPAC(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCCCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIInChI=1S/C48H73N11O8S/c1-32(2)28-37(45(65)56-35(43(49)63)23-27-68-3)55-42(62)31-59-26-13-5-4-12-24-52-40(60)21-14-22-41(61)54-36(20-15-25-53-48(50)51)44(64)57-38(29-33-16-8-6-9-17-33)46(66)58-39(47(59)67)30-34-18-10-7-11-19-34/h6-11,16-19,32,35-39H,4-5,12-15,20-31H2,1-3H3,(H2,49,63)(H,52,60)(H,54,61)(H,55,62)(H,56,65)(H,57,64)(H,58,66)(H4,50,51,53)/t35-,36-,37-,38-,39-/m0/s1
InChIKeyWVQGRIDUVVDDMZ-MQDBWYGVSA-N
MW964.25 g/mol
LogP0.92
Rot. Bonds19

About (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide (PubChem CID 10819724) has the molecular formula C48H73N11O8S and a molecular weight of 964.25 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide
PubChem CID10819724
Molecular FormulaC48H73N11O8S
Molecular Weight964.25 g/mol
Exact Mass963.54
IUPAC Name(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCCCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIInChI=1S/C48H73N11O8S/c1-32(2)28-37(45(65)56-35(43(49)63)23-27-68-3)55-42(62)31-59-26-13-5-4-12-24-52-40(60)21-14-22-41(61)54-36(20-15-25-53-48(50)51)44(64)57-38(29-33-16-8-6-9-17-33)46(66)58-39(47(59)67)30-34-18-10-7-11-19-34/h6-11,16-19,32,35-39H,4-5,12-15,20-31H2,1-3H3,(H2,49,63)(H,52,60)(H,54,61)(H,55,62)(H,56,65)(H,57,64)(H,58,66)(H4,50,51,53)/t35-,36-,37-,38-,39-/m0/s1
InChIKeyWVQGRIDUVVDDMZ-MQDBWYGVSA-N
XLogP0.92
TPSA302.40 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.25
LogP ≤ 50.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide
CID 10866075
2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide
CID 15603022
2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine
CID 10580011
2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine
CID 71562655
2-[(4S,7R,10S,13S)-4,7-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-3,6,9,12,15,20-hexazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-15-yl]acetamide
CID 15603332
2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine
CID 118712254
(3S)-3-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 101370061
2-[(2R,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 172635997
(3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 22862781
(2S)-2-acetamido-N-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
CID 59540491
2-[3-[(3S,6S,9S,12S,15S,26S,29S)-26-benzyl-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,25,28-octaoxo-12-propan-2-yl-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-15-yl]propyl]guanidine
CID 59391863
acetic acid;2-[(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,25-octaoxo-1,4,7,10,13,16,19,24-octazacyclooctacos-1-yl]acetamide
CID 131634006

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide (CID 10819724) is (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCCCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide?
The InChIKey is WVQGRIDUVVDDMZ-MQDBWYGVSA-N. The full InChI is InChI=1S/C48H73N11O8S/c1-32(2)28-37(45(65)56-35(43(49)63)23-27-68-3)55-42(62)31-59-26-13-5-4-12-24-52-40(60)21-14-22-41(61)54-36(20-15-25-53-48(50)51)44(64)57-38(29-33-16-8-6-9-17-33)46(66)58-39(47(59)67)30-34-18-10-7-11-19-34/h6-11,16-19,32,35-39H,4-5,12-15,20-31H2,1-3H3,(H2,49,63)(H,52,60)(H,54,61)(H,55,62)(H,56,65)(H,57,64)(H,58,66)(H4,50,51,53)/t35-,36-,37-,38-,39-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide has a molecular weight of 964.25 g/mol, XLogP of 0.92, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10819724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).