(2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C42H74N8O14 — CID 123981693

IUPAC(2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CCCCCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C42H74N8O14/c1-47-21-23-48(25-26-50(31-39(58)59)28-27-49(24-22-47)30-38(56)57)29-32(51)13-7-3-2-6-11-19-43-35(52)15-8-4-5-9-16-36(53)44-20-12-10-14-33(40(60)61)45-42(64)46-34(41(62)63)17-18-37(54)55/h33-34H,2-31H2,1H3,(H,43,52)(H,44,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,45,46,64)/t33-,34-/m0/s1
InChIKeyLXLRWUIEYMGMFU-HEVIKAOCSA-N
MW915.10 g/mol
LogP0.73
Rot. Bonds33

About (2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 123981693) has the molecular formula C42H74N8O14 and a molecular weight of 915.10 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID123981693
Molecular FormulaC42H74N8O14
Molecular Weight915.10 g/mol
Exact Mass914.53
IUPAC Name(2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CCCCCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC1
InChIInChI=1S/C42H74N8O14/c1-47-21-23-48(25-26-50(31-39(58)59)28-27-49(24-22-47)30-38(56)57)29-32(51)13-7-3-2-6-11-19-43-35(52)15-8-4-5-9-16-36(53)44-20-12-10-14-33(40(60)61)45-42(64)46-34(41(62)63)17-18-37(54)55/h33-34H,2-31H2,1H3,(H,43,52)(H,44,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,45,46,64)/t33-,34-/m0/s1
InChIKeyLXLRWUIEYMGMFU-HEVIKAOCSA-N
XLogP0.73
TPSA315.86 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.10
LogP ≤ 50.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]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

CID 58185112
CID 58185112
(2S)-2-[[(1S)-5-[[8-[[5-[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126688611
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
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)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid
CID 59921848
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
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[(2S)-1-oxo-1-phenylmethoxy-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;gallium-68(3+)
CID 46918484
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
2-[[1-carboxy-5-[[4-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 153294140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 123981693) is (2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CCCCCCCNC(=O)CCCCCCC(=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-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is LXLRWUIEYMGMFU-HEVIKAOCSA-N. The full InChI is InChI=1S/C42H74N8O14/c1-47-21-23-48(25-26-50(31-39(58)59)28-27-49(24-22-47)30-38(56)57)29-32(51)13-7-3-2-6-11-19-43-35(52)15-8-4-5-9-16-36(53)44-20-12-10-14-33(40(60)61)45-42(64)46-34(41(62)63)17-18-37(54)55/h33-34H,2-31H2,1H3,(H,43,52)(H,44,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,45,46,64)/t33-,34-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 915.10 g/mol, XLogP of 0.73, 33 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 123981693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).