(2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid

C78H110N14O22 — CID 170195001

IUPAC(2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
SMILESCOc1ccc(CCCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCC(=O)NCC(=O)NCC2CCC(C=O)(CN[C@@H](Cc3c4ccccc4cc4ccccc34)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCCC(=O)O)C(=O)O)C(=O)O)CC2)cc1
InChIInChI=1S/C78H110N14O22/c1-114-56-24-22-52(23-25-56)12-10-20-64(94)82-45-67(97)86-60(17-6-8-30-79-68(98)46-89-32-34-90(47-70(101)102)36-38-92(49-72(105)106)39-37-91(35-33-89)48-71(103)104)73(107)84-44-66(96)83-43-65(95)81-42-53-26-28-78(51-93,29-27-53)50-85-63(41-59-57-15-4-2-13-54(57)40-55-14-3-5-16-58(55)59)74(108)80-31-9-7-18-61(75(109)110)87-77(113)88-62(76(111)112)19-11-21-69(99)100/h2-5,13-16,22-25,40,51,53,60-63,85H,6-12,17-21,26-39,41-50H2,1H3,(H,79,98)(H,80,108)(H,81,95)(H,82,94)(H,83,96)(H,84,107)(H,86,97)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,109,110)(H,111,112)(H2,87,88,113)/t53?,60-,61-,62-,63-,78?/m0/s1
InChIKeyQYDFYIBMUSTYSP-LFOOJFLHSA-N
MW1595.81 g/mol
LogP0.36
Rot. Bonds48

About (2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid

(2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid (PubChem CID 170195001) has the molecular formula C78H110N14O22 and a molecular weight of 1595.81 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
PubChem CID170195001
Molecular FormulaC78H110N14O22
Molecular Weight1595.81 g/mol
Exact Mass1594.79
IUPAC Name(2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
SMILESCOc1ccc(CCCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCC(=O)NCC(=O)NCC2CCC(C=O)(CN[C@@H](Cc3c4ccccc4cc4ccccc34)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCCC(=O)O)C(=O)O)C(=O)O)CC2)cc1
InChIInChI=1S/C78H110N14O22/c1-114-56-24-22-52(23-25-56)12-10-20-64(94)82-45-67(97)86-60(17-6-8-30-79-68(98)46-89-32-34-90(47-70(101)102)36-38-92(49-72(105)106)39-37-91(35-33-89)48-71(103)104)73(107)84-44-66(96)83-43-65(95)81-42-53-26-28-78(51-93,29-27-53)50-85-63(41-59-57-15-4-2-13-54(57)40-55-14-3-5-16-58(55)59)74(108)80-31-9-7-18-61(75(109)110)87-77(113)88-62(76(111)112)19-11-21-69(99)100/h2-5,13-16,22-25,40,51,53,60-63,85H,6-12,17-21,26-39,41-50H2,1H3,(H,79,98)(H,80,108)(H,81,95)(H,82,94)(H,83,96)(H,84,107)(H,86,97)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,109,110)(H,111,112)(H2,87,88,113)/t53?,60-,61-,62-,63-,78?/m0/s1
InChIKeyQYDFYIBMUSTYSP-LFOOJFLHSA-N
XLogP0.36
TPSA519.92 Ų
H-Bond Donors16
H-Bond Acceptors21
Rotatable Bonds48
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001595.81
LogP ≤ 50.36
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic 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

(2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 163774661
(2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid
CID 174170427
2-[[1-carboxy-5-[[2-[[4-[[[6-(methylamino)-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 138664708
2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 123263925
(2S)-2-[[(1S)-5-[[2-[[4-[[[(2S)-2-[(6-amino-6-oxohexanoyl)amino]-6-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 175947484
(2S)-2-[[(1S)-2-[(1R,2S)-2-[[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]methyl]cyclopropyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid
CID 174169587
2-[[1-carboxy-5-[8-[[2-[[2-[[2-[4-[2-[[1-[[1-[[8-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 176590270
(2S)-2-[[2-[[2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]acetyl]amino]-1-carboxyethyl]carbamoylamino]hexanedioic acid
CID 164524890
CID 164793588
CID 164793588
2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
CID 170195157
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 176860891
2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 75236794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid (CID 170195001) is (2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid is COc1ccc(CCCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCC(=O)NCC(=O)NCC2CCC(C=O)(CN[C@@H](Cc3c4ccccc4cc4ccccc34)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCCC(=O)O)C(=O)O)C(=O)O)CC2)cc1.
What is the InChIKey of (2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid?
The InChIKey is QYDFYIBMUSTYSP-LFOOJFLHSA-N. The full InChI is InChI=1S/C78H110N14O22/c1-114-56-24-22-52(23-25-56)12-10-20-64(94)82-45-67(97)86-60(17-6-8-30-79-68(98)46-89-32-34-90(47-70(101)102)36-38-92(49-72(105)106)39-37-91(35-33-89)48-71(103)104)73(107)84-44-66(96)83-43-65(95)81-42-53-26-28-78(51-93,29-27-53)50-85-63(41-59-57-15-4-2-13-54(57)40-55-14-3-5-16-58(55)59)74(108)80-31-9-7-18-61(75(109)110)87-77(113)88-62(76(111)112)19-11-21-69(99)100/h2-5,13-16,22-25,40,51,53,60-63,85H,6-12,17-21,26-39,41-50H2,1H3,(H,79,98)(H,80,108)(H,81,95)(H,82,94)(H,83,96)(H,84,107)(H,86,97)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,109,110)(H,111,112)(H2,87,88,113)/t53?,60-,61-,62-,63-,78?/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid?
(2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid has a molecular weight of 1595.81 g/mol, XLogP of 0.36, 48 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-[[1-formyl-4-[[[2-[[2-[[(2S)-2-[[2-[4-(4-methoxyphenyl)butanoylamino]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]methyl]cyclohexyl]methylamino]propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid is sourced from PubChem (CID 170195001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).