(2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide

C27H35N5O5 — CID 73351576

IUPAC(2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIInChI=1S/C27H35N5O5/c1-17-24(34)29-14-6-5-9-22(31-25(35)21(28)15-19-10-12-20(33)13-11-19)26(36)32-23(27(37)30-17)16-18-7-3-2-4-8-18/h2-4,7-8,10-13,17,21-23,33H,5-6,9,14-16,28H2,1H3,(H,29,34)(H,30,37)(H,31,35)(H,32,36)/t17-,21-,22+,23-/m0/s1
InChIKeySOWBCHKRRDXSQT-QMZRJTEUSA-N
MW509.61 g/mol
LogP0.28
Rot. Bonds6

About (2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 73351576) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID73351576
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Name(2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIInChI=1S/C27H35N5O5/c1-17-24(34)29-14-6-5-9-22(31-25(35)21(28)15-19-10-12-20(33)13-11-19)26(36)32-23(27(37)30-17)16-18-7-3-2-4-8-18/h2-4,7-8,10-13,17,21-23,33H,5-6,9,14-16,28H2,1H3,(H,29,34)(H,30,37)(H,31,35)(H,32,36)/t17-,21-,22+,23-/m0/s1
InChIKeySOWBCHKRRDXSQT-QMZRJTEUSA-N
XLogP0.28
TPSA162.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide (CID 73351576) is (2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide is C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O.
What is the InChIKey of (2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is SOWBCHKRRDXSQT-QMZRJTEUSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-17-24(34)29-14-6-5-9-22(31-25(35)21(28)15-19-10-12-20(33)13-11-19)26(36)32-23(27(37)30-17)16-18-7-3-2-4-8-18/h2-4,7-8,10-13,17,21-23,33H,5-6,9,14-16,28H2,1H3,(H,29,34)(H,30,37)(H,31,35)(H,32,36)/t17-,21-,22+,23-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 509.61 g/mol, XLogP of 0.28, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S,6S,9R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 73351576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).