2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid

C41H60N12O12S — CID 164962701

IUPAC2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)OC3C2)cc1)C(=O)C[C@H](C(=O)NCCN1C(=O)CC(C)C1=O)[C@H](C)N=[N+]=[N-]
InChIInChI=1S/C41H60N12O12S/c1-26-18-34(56)53(40(26)63)10-9-43-39(62)30(27(2)47-48-42)19-32(54)31(8-17-66-3)46-41(64)45-29-6-4-28(5-7-29)20-44-33(55)21-51-14-13-49(23-36(57)58)11-12-50(24-37(59)60)15-16-52-25-38(61)65-35(52)22-51/h4-7,26-27,30-31,35H,8-25H2,1-3H3,(H,43,62)(H,44,55)(H,57,58)(H,59,60)(H2,45,46,64)/t26?,27-,30-,31-,35?/m0/s1
InChIKeyWNPNTNPUMJEVQC-QBQWGTOKSA-N
MW945.07 g/mol
LogP-0.39
Rot. Bonds22

About 2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid

2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid (PubChem CID 164962701) has the molecular formula C41H60N12O12S and a molecular weight of 945.07 g/mol. Its IUPAC name is 2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid
PubChem CID164962701
Molecular FormulaC41H60N12O12S
Molecular Weight945.07 g/mol
Exact Mass944.42
IUPAC Name2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)OC3C2)cc1)C(=O)C[C@H](C(=O)NCCN1C(=O)CC(C)C1=O)[C@H](C)N=[N+]=[N-]
InChIInChI=1S/C41H60N12O12S/c1-26-18-34(56)53(40(26)63)10-9-43-39(62)30(27(2)47-48-42)19-32(54)31(8-17-66-3)46-41(64)45-29-6-4-28(5-7-29)20-44-33(55)21-51-14-13-49(23-36(57)58)11-12-50(24-37(59)60)15-16-52-25-38(61)65-35(52)22-51/h4-7,26-27,30-31,35H,8-25H2,1-3H3,(H,43,62)(H,44,55)(H,57,58)(H,59,60)(H2,45,46,64)/t26?,27-,30-,31-,35?/m0/s1
InChIKeyWNPNTNPUMJEVQC-QBQWGTOKSA-N
XLogP-0.39
TPSA316.40 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.07
LogP ≤ 5-0.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid?
The IUPAC name of 2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid (CID 164962701) is 2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid.
What is the SMILES notation for 2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid?
The canonical SMILES for 2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid is CSCC[C@H](NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)OC3C2)cc1)C(=O)C[C@H](C(=O)NCCN1C(=O)CC(C)C1=O)[C@H](C)N=[N+]=[N-].
What is the InChIKey of 2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid?
The InChIKey is WNPNTNPUMJEVQC-QBQWGTOKSA-N. The full InChI is InChI=1S/C41H60N12O12S/c1-26-18-34(56)53(40(26)63)10-9-43-39(62)30(27(2)47-48-42)19-32(54)31(8-17-66-3)46-41(64)45-29-6-4-28(5-7-29)20-44-33(55)21-51-14-13-49(23-36(57)58)11-12-50(24-37(59)60)15-16-52-25-38(61)65-35(52)22-51/h4-7,26-27,30-31,35H,8-25H2,1-3H3,(H,43,62)(H,44,55)(H,57,58)(H,59,60)(H2,45,46,64)/t26?,27-,30-,31-,35?/m0/s1.
What are the key properties of 2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid?
2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid has a molecular weight of 945.07 g/mol, XLogP of -0.39, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid is sourced from PubChem (CID 164962701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).