(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

C57H85N11O17 — CID 175947484

IUPAC(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
SMILESNC(=O)CCCCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC1CCC(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C57H85N11O17/c58-46(69)13-3-4-14-47(70)62-42(11-5-7-23-59-48(71)34-66-25-27-67(35-50(74)75)29-30-68(28-26-66)36-51(76)77)53(79)61-33-37-15-19-40(20-16-37)52(78)63-45(32-38-17-18-39-9-1-2-10-41(39)31-38)54(80)60-24-8-6-12-43(55(81)82)64-57(85)65-44(56(83)84)21-22-49(72)73/h1-2,9-10,17-18,31,37,40,42-45H,3-8,11-16,19-30,32-36H2,(H2,58,69)(H,59,71)(H,60,80)(H,61,79)(H,62,70)(H,63,78)(H,72,73)(H,74,75)(H,76,77)(H,81,82)(H,83,84)(H2,64,65,85)/t37?,40?,42-,43-,44-,45?/m0/s1
InChIKeyYSXLSGREEJGGTQ-NTCMGYMRSA-N
MW1196.37 g/mol
LogP0.05
Rot. Bonds37

About (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

(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 (PubChem CID 175947484) has the molecular formula C57H85N11O17 and a molecular weight of 1196.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175947484
Molecular FormulaC57H85N11O17
Molecular Weight1196.37 g/mol
Exact Mass1195.61
IUPAC Name(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
SMILESNC(=O)CCCCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC1CCC(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C57H85N11O17/c58-46(69)13-3-4-14-47(70)62-42(11-5-7-23-59-48(71)34-66-25-27-67(35-50(74)75)29-30-68(28-26-66)36-51(76)77)53(79)61-33-37-15-19-40(20-16-37)52(78)63-45(32-38-17-18-39-9-1-2-10-41(39)31-38)54(80)60-24-8-6-12-43(55(81)82)64-57(85)65-44(56(83)84)21-22-49(72)73/h1-2,9-10,17-18,31,37,40,42-45H,3-8,11-16,19-30,32-36H2,(H2,58,69)(H,59,71)(H,60,80)(H,61,79)(H,62,70)(H,63,78)(H,72,73)(H,74,75)(H,76,77)(H,81,82)(H,83,84)(H2,64,65,85)/t37?,40?,42-,43-,44-,45?/m0/s1
InChIKeyYSXLSGREEJGGTQ-NTCMGYMRSA-N
XLogP0.05
TPSA425.94 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.37
LogP ≤ 50.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
CID 164793588
CID 164793588
(2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 165381838
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138911307
(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175744700
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(4S)-4-carboxy-4-[7-[(1R)-1-carboxy-4-[[(1S)-1-carboxy-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentyl]amino]-4-oxobutyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 171365695
(2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 139447405
(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
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175635217
2-[[[1-carboxy-5-[[2-[[4-[[[6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-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]amino]methylamino]pentanedioic acid
CID 162704068
(2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175947479

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)CCCCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC1CCC(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC1.
What is the InChIKey of (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?
The InChIKey is YSXLSGREEJGGTQ-NTCMGYMRSA-N. The full InChI is InChI=1S/C57H85N11O17/c58-46(69)13-3-4-14-47(70)62-42(11-5-7-23-59-48(71)34-66-25-27-67(35-50(74)75)29-30-68(28-26-66)36-51(76)77)53(79)61-33-37-15-19-40(20-16-37)52(78)63-45(32-38-17-18-39-9-1-2-10-41(39)31-38)54(80)60-24-8-6-12-43(55(81)82)64-57(85)65-44(56(83)84)21-22-49(72)73/h1-2,9-10,17-18,31,37,40,42-45H,3-8,11-16,19-30,32-36H2,(H2,58,69)(H,59,71)(H,60,80)(H,61,79)(H,62,70)(H,63,78)(H,72,73)(H,74,75)(H,76,77)(H,81,82)(H,83,84)(H2,64,65,85)/t37?,40?,42-,43-,44-,45?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1196.37 g/mol, XLogP of 0.05, 37 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175947484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).