(1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide

C28H34N4O4 — CID 90231365

IUPAC(1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N[C@@H](C)C(N)=O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C28H34N4O4/c1-14-3-6-19(33)9-21(14)28-10-18-13-32(12-16-4-5-16)24(18)22(28)8-17-7-20(27(36)31-23(17)11-28)26(35)30-15(2)25(29)34/h3,6-7,9,15-16,18,22,24,33H,4-5,8,10-13H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)/t15-,18?,22-,24+,28+/m0/s1
InChIKeyBKOFJAMJSHSKJQ-AOVLDSRYSA-N
MW490.60 g/mol
LogP1.76
Rot. Bonds6

About (1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide

(1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (PubChem CID 90231365) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide.

Molecular Properties

Compound Name(1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
PubChem CID90231365
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name(1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
SMILESCc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N[C@@H](C)C(N)=O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
InChIInChI=1S/C28H34N4O4/c1-14-3-6-19(33)9-21(14)28-10-18-13-32(12-16-4-5-16)24(18)22(28)8-17-7-20(27(36)31-23(17)11-28)26(35)30-15(2)25(29)34/h3,6-7,9,15-16,18,22,24,33H,4-5,8,10-13H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)/t15-,18?,22-,24+,28+/m0/s1
InChIKeyBKOFJAMJSHSKJQ-AOVLDSRYSA-N
XLogP1.76
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The IUPAC name of (1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (CID 90231365) is (1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide.
What is the SMILES notation for (1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The canonical SMILES for (1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N[C@@H](C)C(N)=O)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2.
What is the InChIKey of (1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
The InChIKey is BKOFJAMJSHSKJQ-AOVLDSRYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-14-3-6-19(33)9-21(14)28-10-18-13-32(12-16-4-5-16)24(18)22(28)8-17-7-20(27(36)31-23(17)11-28)26(35)30-15(2)25(29)34/h3,6-7,9,15-16,18,22,24,33H,4-5,8,10-13H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)/t15-,18?,22-,24+,28+/m0/s1.
What are the key properties of (1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?
(1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-12-(cyclopropylmethyl)-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide is sourced from PubChem (CID 90231365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).