(4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C34H42N6O6S — CID 133074514

IUPAC(4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCc1csc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)n1
InChIInChI=1S/C34H42N6O6S/c1-22-21-47-31(37-22)13-8-18-36-33(44)26-15-17-30(42)38-27(14-16-29(35)41)34(45)40(2)24(19-23-9-4-3-5-10-23)20-46-28-12-7-6-11-25(28)32(43)39-26/h3-7,9-12,21,24,26-27H,8,13-20H2,1-2H3,(H2,35,41)(H,36,44)(H,38,42)(H,39,43)/t24-,26+,27+/m1/s1
InChIKeyBTZJOIXMRYJYCT-STXQHDJLSA-N
MW662.81 g/mol
LogP2.29
Rot. Bonds10

About (4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133074514) has the molecular formula C34H42N6O6S and a molecular weight of 662.81 g/mol. Its IUPAC name is (4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

Compound Name(4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
PubChem CID133074514
Molecular FormulaC34H42N6O6S
Molecular Weight662.81 g/mol
Exact Mass662.29
IUPAC Name(4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCc1csc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)n1
InChIInChI=1S/C34H42N6O6S/c1-22-21-47-31(37-22)13-8-18-36-33(44)26-15-17-30(42)38-27(14-16-29(35)41)34(45)40(2)24(19-23-9-4-3-5-10-23)20-46-28-12-7-6-11-25(28)32(43)39-26/h3-7,9-12,21,24,26-27H,8,13-20H2,1-2H3,(H2,35,41)(H,36,44)(H,38,42)(H,39,43)/t24-,26+,27+/m1/s1
InChIKeyBTZJOIXMRYJYCT-STXQHDJLSA-N
XLogP2.29
TPSA172.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.81
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The IUPAC name of (4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133074514) is (4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.
What is the SMILES notation for (4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The canonical SMILES for (4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is Cc1csc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)n1.
What is the InChIKey of (4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The InChIKey is BTZJOIXMRYJYCT-STXQHDJLSA-N. The full InChI is InChI=1S/C34H42N6O6S/c1-22-21-47-31(37-22)13-8-18-36-33(44)26-15-17-30(42)38-27(14-16-29(35)41)34(45)40(2)24(19-23-9-4-3-5-10-23)20-46-28-12-7-6-11-25(28)32(43)39-26/h3-7,9-12,21,24,26-27H,8,13-20H2,1-2H3,(H2,35,41)(H,36,44)(H,38,42)(H,39,43)/t24-,26+,27+/m1/s1.
What are the key properties of (4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
(4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 662.81 g/mol, XLogP of 2.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133074514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).