2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid

C73H103IN9O22P — CID 167078117

IUPAC2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid
SMILESC[C@H](CCCOCN(PO)C(CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)NC(CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C73H103IN9O22P/c1-51(13-12-40-105-50-83(106-100)61(73(98)99)30-35-69(91)92)78-66(88)32-29-59(72(96)97)80-65(87)20-3-2-9-37-76-63(85)31-28-57(70(93)81-58(71(94)95)18-8-10-38-75-62(84)21-11-14-52-22-26-56(74)27-23-52)79-67(89)36-41-101-43-45-103-47-48-104-46-44-102-42-39-77-64(86)33-34-68(90)82-49-55-17-5-4-15-53(55)24-25-54-16-6-7-19-60(54)82/h4-7,15-17,19,22-23,26-27,51,57-59,61,100,106H,2-3,8-14,18,20-21,28-50H2,1H3,(H,75,84)(H,76,85)(H,77,86)(H,78,88)(H,79,89)(H,80,87)(H,81,93)(H,91,92)(H,94,95)(H,96,97)(H,98,99)/t51-,57?,58?,59+,61?/m1/s1
InChIKeyBUNVHYAMNRQJIV-AYVHTJJVSA-N
MW1616.55 g/mol
LogP4.44
Rot. Bonds58

About 2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid

2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid (PubChem CID 167078117) has the molecular formula C73H103IN9O22P and a molecular weight of 1616.55 g/mol. Its IUPAC name is 2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid
PubChem CID167078117
Molecular FormulaC73H103IN9O22P
Molecular Weight1616.55 g/mol
Exact Mass1615.60
IUPAC Name2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid
SMILESC[C@H](CCCOCN(PO)C(CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)NC(CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C73H103IN9O22P/c1-51(13-12-40-105-50-83(106-100)61(73(98)99)30-35-69(91)92)78-66(88)32-29-59(72(96)97)80-65(87)20-3-2-9-37-76-63(85)31-28-57(70(93)81-58(71(94)95)18-8-10-38-75-62(84)21-11-14-52-22-26-56(74)27-23-52)79-67(89)36-41-101-43-45-103-47-48-104-46-44-102-42-39-77-64(86)33-34-68(90)82-49-55-17-5-4-15-53(55)24-25-54-16-6-7-19-60(54)82/h4-7,15-17,19,22-23,26-27,51,57-59,61,100,106H,2-3,8-14,18,20-21,28-50H2,1H3,(H,75,84)(H,76,85)(H,77,86)(H,78,88)(H,79,89)(H,80,87)(H,81,93)(H,91,92)(H,94,95)(H,96,97)(H,98,99)/t51-,57?,58?,59+,61?/m1/s1
InChIKeyBUNVHYAMNRQJIV-AYVHTJJVSA-N
XLogP4.44
TPSA442.83 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds58
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001616.55
LogP ≤ 54.44
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid 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

2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[[5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxo-4-[3-[2-[2-[2-[2-[[4-oxo-4-[3-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 166942028
2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 160621106
2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
CID 139575065
(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate
CID 176722630
6-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]hexanoic acid
CID 139307991
(2S)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide
CID 121451477
(2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid
CID 157393289
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 167312854
(4R)-8-[2-[2-[2-(7-amino-4,7-dioxoheptoxy)ethoxy]ethoxy]ethoxy]-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctanoic acid;(4S)-4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide;methyl 2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate;1-methyl-2-(2-phenylethynyl)benzene
CID 160726947
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
CID 134575384
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide
CID 174249733
(2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 146026095

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid?
The IUPAC name of 2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid (CID 167078117) is 2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid?
The canonical SMILES for 2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid is C[C@H](CCCOCN(PO)C(CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)NC(CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid?
The InChIKey is BUNVHYAMNRQJIV-AYVHTJJVSA-N. The full InChI is InChI=1S/C73H103IN9O22P/c1-51(13-12-40-105-50-83(106-100)61(73(98)99)30-35-69(91)92)78-66(88)32-29-59(72(96)97)80-65(87)20-3-2-9-37-76-63(85)31-28-57(70(93)81-58(71(94)95)18-8-10-38-75-62(84)21-11-14-52-22-26-56(74)27-23-52)79-67(89)36-41-101-43-45-103-47-48-104-46-44-102-42-39-77-64(86)33-34-68(90)82-49-55-17-5-4-15-53(55)24-25-54-16-6-7-19-60(54)82/h4-7,15-17,19,22-23,26-27,51,57-59,61,100,106H,2-3,8-14,18,20-21,28-50H2,1H3,(H,75,84)(H,76,85)(H,77,86)(H,78,88)(H,79,89)(H,80,87)(H,81,93)(H,91,92)(H,94,95)(H,96,97)(H,98,99)/t51-,57?,58?,59+,61?/m1/s1.
What are the key properties of 2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid?
2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid has a molecular weight of 1616.55 g/mol, XLogP of 4.44, 58 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-[[(4S)-4-[6-[[4-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-5-oxopentanoyl]amino]hexanoylamino]-4-carboxybutanoyl]amino]pentoxy]methyl-hydroxyphosphanylamino]pentanedioic acid is sourced from PubChem (CID 167078117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).