(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide

C28H35N5O5 — CID 10815848

IUPAC(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)25(35)31-22-8-4-14-30-27(37)24-9-5-15-33(24)28(38)23(32-26(22)36)17-18-6-2-1-3-7-18/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H,30,37)(H,31,35)(H,32,36)/t21-,22+,23-,24+/m0/s1
InChIKeyOZDNAQUAWHUVRZ-UARRHKHWSA-N
MW521.62 g/mol
LogP0.38
Rot. Bonds6

About (2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 10815848) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID10815848
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Name(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)25(35)31-22-8-4-14-30-27(37)24-9-5-15-33(24)28(38)23(32-26(22)36)17-18-6-2-1-3-7-18/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H,30,37)(H,31,35)(H,32,36)/t21-,22+,23-,24+/m0/s1
InChIKeyOZDNAQUAWHUVRZ-UARRHKHWSA-N
XLogP0.38
TPSA153.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(3S,6R,12S,18S,21R,27S)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,18-dibenzyl-2,5,11,17,20,26-hexaoxo-1,4,10,16,19,25-hexazatricyclo[25.3.0.012,16]triacontan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10581932
(2S)-2-amino-N-[(3S,6R,11R,17S,20R,25R)-20-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,17-dibenzyl-2,5,10,16,19,24-hexaoxo-1,4,9,15,18,23-hexazatricyclo[23.3.0.011,15]octacosan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10534039
(2S)-2-amino-N-[(3S,6R,12S,15R)-12,13-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,11,14-tetraoxo-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 102247382
(2S,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,8,14-trioxo-1,4,9-triazacyclotetradecane-5-carboxamide
CID 15088037
acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide
CID 73353231
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(3S,6R,15R)-3-(naphthalen-2-ylmethyl)-2,5,11,14-tetraoxo-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]propanamide
CID 10508516
(2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide
CID 72704163
(2S)-2-amino-N-(2-oxopiperidin-3-yl)-3-phenylpropanamide
CID 78986436
(2S)-N-[(6S,12R)-1-acetyl-6-benzyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-2-amino-3-(4-hydroxyphenyl)propanamide
CID 11135308
(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide
CID 73350251
(3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide
CID 54764848
(2S)-2-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide
CID 61180000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide (CID 10815848) is (2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is OZDNAQUAWHUVRZ-UARRHKHWSA-N. The full InChI is InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)25(35)31-22-8-4-14-30-27(37)24-9-5-15-33(24)28(38)23(32-26(22)36)17-18-6-2-1-3-7-18/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H,30,37)(H,31,35)(H,32,36)/t21-,22+,23-,24+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 521.62 g/mol, XLogP of 0.38, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 10815848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).