(12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid

C32H54N6O12 — CID 158011880

IUPAC(12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid
SMILESCC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)CCCC(=O)CCC(C(=O)O)N1CCN(C)CCN(C)CCN(CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C32H54N6O12/c1-22(39)25(10-12-28(42)43)33-32(50)34-26(30(46)47)9-7-23(40)5-4-6-24(41)8-11-27(31(48)49)38-19-16-36(3)14-13-35(2)15-17-37(18-20-38)21-29(44)45/h25-27H,4-21H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H2,33,34,50)/t25-,26-,27?/m0/s1
InChIKeyDYPWFUKWSIKWMH-TXIPYEPDSA-N
MW714.81 g/mol
LogP-0.55
Rot. Bonds21

About (12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid

(12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid (PubChem CID 158011880) has the molecular formula C32H54N6O12 and a molecular weight of 714.81 g/mol. Its IUPAC name is (12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid.

Molecular Properties

Compound Name(12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid
PubChem CID158011880
Molecular FormulaC32H54N6O12
Molecular Weight714.81 g/mol
Exact Mass714.38
IUPAC Name(12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid
SMILESCC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)CCCC(=O)CCC(C(=O)O)N1CCN(C)CCN(C)CCN(CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C32H54N6O12/c1-22(39)25(10-12-28(42)43)33-32(50)34-26(30(46)47)9-7-23(40)5-4-6-24(41)8-11-27(31(48)49)38-19-16-36(3)14-13-35(2)15-17-37(18-20-38)21-29(44)45/h25-27H,4-21H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H2,33,34,50)/t25-,26-,27?/m0/s1
InChIKeyDYPWFUKWSIKWMH-TXIPYEPDSA-N
XLogP-0.55
TPSA254.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.81
LogP ≤ 5-0.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid with MolForge

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Related Compounds

(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
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 58731525
6-[[7-[2-[[[(4S)-4-carboxy-4-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]butanoyl]amino]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
CID 158104855
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 177035742
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
(2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic acid
CID 163933967
(2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid
CID 177268550
6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 171725878

Frequently Asked Questions

What is the IUPAC name of (12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid?
The IUPAC name of (12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid (CID 158011880) is (12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid.
What is the SMILES notation for (12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid?
The canonical SMILES for (12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid is CC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)CCCC(=O)CCC(C(=O)O)N1CCN(C)CCN(C)CCN(CC(=O)O)CC1)C(=O)O.
What is the InChIKey of (12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid?
The InChIKey is DYPWFUKWSIKWMH-TXIPYEPDSA-N. The full InChI is InChI=1S/C32H54N6O12/c1-22(39)25(10-12-28(42)43)33-32(50)34-26(30(46)47)9-7-23(40)5-4-6-24(41)8-11-27(31(48)49)38-19-16-36(3)14-13-35(2)15-17-37(18-20-38)21-29(44)45/h25-27H,4-21H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H2,33,34,50)/t25-,26-,27?/m0/s1.
What are the key properties of (12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid?
(12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid has a molecular weight of 714.81 g/mol, XLogP of -0.55, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-12-[[(3S)-1-carboxy-4-oxopentan-3-yl]carbamoylamino]-5,9-dioxotridecanedioic acid is sourced from PubChem (CID 158011880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).