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

C28H37N5O7 — CID 73353231

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

acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 73353231) has the molecular formula C28H37N5O7 and a molecular weight of 555.63 g/mol. Its IUPAC name is acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 73353231
• Molecular Formula: C28H37N5O7
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.27
• IUPAC Name: acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide
• SMILES: CC(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
• InChI: InChI=1S/C26H33N5O5.C2H4O2/c27-20(14-18-9-11-19(32)12-10-18)24(34)31-21-8-4-5-13-28-26(36)22(15-17-6-2-1-3-7-17)30-23(33)16-29-25(21)35;1-2(3)4/h1-3,6-7,9-12,20-22,32H,4-5,8,13-16,27H2,(H,28,36)(H,29,35)(H,30,33)(H,31,34);1H3,(H,3,4)/t20-,21+,22-;/m0./s1
• InChIKey: NGEIZKGBTUEZOD-JDCPXUKWSA-N
• XLogP: -0.02
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of 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) is acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide is CC(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.

What is the InChIKey of acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is NGEIZKGBTUEZOD-JDCPXUKWSA-N. The full InChI is InChI=1S/C26H33N5O5.C2H4O2/c27-20(14-18-9-11-19(32)12-10-18)24(34)31-21-8-4-5-13-28-26(36)22(15-17-6-2-1-3-7-17)30-23(33)16-29-25(21)35;1-2(3)4/h1-3,6-7,9-12,20-22,32H,4-5,8,13-16,27H2,(H,28,36)(H,29,35)(H,30,33)(H,31,34);1H3,(H,3,4)/t20-,21+,22-;/m0./s1.

What are the key properties of acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide?

acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 555.63 g/mol, XLogP of -0.02, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 73353231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).