2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid

C43H61N9O11S2 — CID 138455092

IUPAC2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC12CC(=O)NC3(CC3)C(=O)CC(=O)NCc3nc(cs3)C(O)(O1)C(c1nc(C(=O)C(N)C(=O)O)cs1)=N2
InChIInChI=1S/C43H61N9O11S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(55)48-26(19-30(44)54)38(59)47-25(2)15-16-42-21-33(57)51-41(17-18-41)29(53)20-32(56)46-22-34-50-28(24-64-34)43(62,63-42)37(52-42)39-49-27(23-65-39)36(58)35(45)40(60)61/h23-26,35,62H,3-22,45H2,1-2H3,(H2,44,54)(H,46,56)(H,47,59)(H,48,55)(H,51,57)(H,60,61)/t25-,26+,35?,42?,43?/m0/s1
InChIKeyVRDNZLXLLKJNRU-YUMKODIRSA-N
MW944.15 g/mol
LogP2.53
Rot. Bonds24

About 2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid

2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid (PubChem CID 138455092) has the molecular formula C43H61N9O11S2 and a molecular weight of 944.15 g/mol. Its IUPAC name is 2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid
PubChem CID138455092
Molecular FormulaC43H61N9O11S2
Molecular Weight944.15 g/mol
Exact Mass943.39
IUPAC Name2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC12CC(=O)NC3(CC3)C(=O)CC(=O)NCc3nc(cs3)C(O)(O1)C(c1nc(C(=O)C(N)C(=O)O)cs1)=N2
InChIInChI=1S/C43H61N9O11S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(55)48-26(19-30(44)54)38(59)47-25(2)15-16-42-21-33(57)51-41(17-18-41)29(53)20-32(56)46-22-34-50-28(24-64-34)43(62,63-42)37(52-42)39-49-27(23-65-39)36(58)35(45)40(60)61/h23-26,35,62H,3-22,45H2,1-2H3,(H2,44,54)(H,46,56)(H,47,59)(H,48,55)(H,51,57)(H,60,61)/t25-,26+,35?,42?,43?/m0/s1
InChIKeyVRDNZLXLLKJNRU-YUMKODIRSA-N
XLogP2.53
TPSA324.55 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.15
LogP ≤ 52.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid (CID 138455092) is 2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC12CC(=O)NC3(CC3)C(=O)CC(=O)NCc3nc(cs3)C(O)(O1)C(c1nc(C(=O)C(N)C(=O)O)cs1)=N2.
What is the InChIKey of 2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid?
The InChIKey is VRDNZLXLLKJNRU-YUMKODIRSA-N. The full InChI is InChI=1S/C43H61N9O11S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(55)48-26(19-30(44)54)38(59)47-25(2)15-16-42-21-33(57)51-41(17-18-41)29(53)20-32(56)46-22-34-50-28(24-64-34)43(62,63-42)37(52-42)39-49-27(23-65-39)36(58)35(45)40(60)61/h23-26,35,62H,3-22,45H2,1-2H3,(H2,44,54)(H,46,56)(H,47,59)(H,48,55)(H,51,57)(H,60,61)/t25-,26+,35?,42?,43?/m0/s1.
What are the key properties of 2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid?
2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid has a molecular weight of 944.15 g/mol, XLogP of 2.53, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[15-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazol-4-yl]-3-oxopropanoic acid is sourced from PubChem (CID 138455092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).