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

C29H35N5O6 — CID 90231098

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

(2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide (PubChem CID 90231098) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is (2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide
• PubChem CID: 90231098
• Molecular Formula: C29H35N5O6
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.26
• IUPAC Name: (2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide
• SMILES: Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N[C@@H](CC(N)=O)C(N)=O)cc3C[C@@]1(O)[C@H]1C(CN1CC1CC1)C2
• InChI: InChI=1S/C29H35N5O6/c1-14-2-5-18(35)7-20(14)28-9-17-13-34(12-15-3-4-15)24(17)29(28,40)10-16-6-19(27(39)33-22(16)11-28)26(38)32-21(25(31)37)8-23(30)36/h2,5-7,15,17,21,24,35,40H,3-4,8-13H2,1H3,(H2,30,36)(H2,31,37)(H,32,38)(H,33,39)/t17?,21-,24+,28+,29+/m0/s1
• InChIKey: YXXDOCNXPMLXIG-UJTHTQALSA-N
• XLogP: -0.27
• TPSA: 191.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide (CID 90231098) is (2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N[C@@H](CC(N)=O)C(N)=O)cc3C[C@@]1(O)[C@H]1C(CN1CC1CC1)C2.

What is the InChIKey of (2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide?

The InChIKey is YXXDOCNXPMLXIG-UJTHTQALSA-N. The full InChI is InChI=1S/C29H35N5O6/c1-14-2-5-18(35)7-20(14)28-9-17-13-34(12-15-3-4-15)24(17)29(28,40)10-16-6-19(27(39)33-22(16)11-28)26(38)32-21(25(31)37)8-23(30)36/h2,5-7,15,17,21,24,35,40H,3-4,8-13H2,1H3,(H2,30,36)(H2,31,37)(H,32,38)(H,33,39)/t17?,21-,24+,28+,29+/m0/s1.

What are the key properties of (2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide?

(2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide has a molecular weight of 549.63 g/mol, XLogP of -0.27, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,10S,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]amino]butanediamide is sourced from PubChem (CID 90231098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).