N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid

C29H38N4O6S — CID 11203893

IUPACN-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC4CC4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIInChI=1S/C28H36N4O4S.CH2O2/c1-3-21-18-32-11-12-37(35,36)31(2)25-15-22(14-23(21)27(25)32)28(34)30-24(13-19-7-5-4-6-8-19)26(33)17-29-16-20-9-10-20;2-1-3/h4-8,14-15,18,20,24,26,29,33H,3,9-13,16-17H2,1-2H3,(H,30,34);1H,(H,2,3)/t24-,26+;/m0./s1
InChIKeyKEXKSRKKWVUTGV-ZFGDHOEWSA-N
MW570.71 g/mol
LogP2.39
Rot. Bonds10

About N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid

N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid (PubChem CID 11203893) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid
PubChem CID11203893
Molecular FormulaC29H38N4O6S
Molecular Weight570.71 g/mol
Exact Mass570.25
IUPAC NameN-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC4CC4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIInChI=1S/C28H36N4O4S.CH2O2/c1-3-21-18-32-11-12-37(35,36)31(2)25-15-22(14-23(21)27(25)32)28(34)30-24(13-19-7-5-4-6-8-19)26(33)17-29-16-20-9-10-20;2-1-3/h4-8,14-15,18,20,24,26,29,33H,3,9-13,16-17H2,1-2H3,(H,30,34);1H,(H,2,3)/t24-,26+;/m0./s1
InChIKeyKEXKSRKKWVUTGV-ZFGDHOEWSA-N
XLogP2.39
TPSA140.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid with MolForge

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Related Compounds

N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11203432
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11168125
3-ethyl-N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11284421
N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid
CID 11467803
[(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate
CID 44576773
3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 58727390
3-ethyl-N-[(2S)-3-hydroxy-4-[(6-methylquinoxalin-2-yl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 58727386
3-[1-(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)ethenylamino]-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol
CID 142954839
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11763683
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide
CID 69360270
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 91385041
N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 91106450

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid?
The IUPAC name of N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid (CID 11203893) is N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid.
What is the SMILES notation for N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid?
The canonical SMILES for N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid is CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC4CC4)cc13)N(C)S(=O)(=O)CC2.O=CO.
What is the InChIKey of N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid?
The InChIKey is KEXKSRKKWVUTGV-ZFGDHOEWSA-N. The full InChI is InChI=1S/C28H36N4O4S.CH2O2/c1-3-21-18-32-11-12-37(35,36)31(2)25-15-22(14-23(21)27(25)32)28(34)30-24(13-19-7-5-4-6-8-19)26(33)17-29-16-20-9-10-20;2-1-3/h4-8,14-15,18,20,24,26,29,33H,3,9-13,16-17H2,1-2H3,(H,30,34);1H,(H,2,3)/t24-,26+;/m0./s1.
What are the key properties of N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid?
N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid has a molecular weight of 570.71 g/mol, XLogP of 2.39, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid is sourced from PubChem (CID 11203893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).