(2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide

C30H42N6O7S — CID 70519537

About (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide

(2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide (PubChem CID 70519537) has the molecular formula C30H42N6O7S and a molecular weight of 630.77 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide
• PubChem CID: 70519537
• Molecular Formula: C30H42N6O7S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.28
• IUPAC Name: (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide
• SMILES: CN[C@@H](CCSC)C(=O)N(C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccc(OC)c1
• InChI: InChI=1S/C30H42N6O7S/c1-18(35-28(40)24(31)15-20-9-11-22(37)12-10-20)27(39)33-17-26(38)34-19(2)29(41)36(21-7-6-8-23(16-21)43-4)30(42)25(32-3)13-14-44-5/h6-12,16,18-19,24-25,32,37H,13-15,17,31H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)/t18-,19+,24+,25+/m1/s1
• InChIKey: HCQMPALYWYACCD-DRTRNHDVSA-N
• XLogP: 0.30
• TPSA: 192.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide?

The IUPAC name of (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide (CID 70519537) is (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide is CN[C@@H](CCSC)C(=O)N(C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccc(OC)c1.

What is the InChIKey of (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide?

The InChIKey is HCQMPALYWYACCD-DRTRNHDVSA-N. The full InChI is InChI=1S/C30H42N6O7S/c1-18(35-28(40)24(31)15-20-9-11-22(37)12-10-20)27(39)33-17-26(38)34-19(2)29(41)36(21-7-6-8-23(16-21)43-4)30(42)25(32-3)13-14-44-5/h6-12,16,18-19,24-25,32,37H,13-15,17,31H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)/t18-,19+,24+,25+/m1/s1.

What are the key properties of (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide?

(2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide has a molecular weight of 630.77 g/mol, XLogP of 0.30, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]-N-(3-methoxyphenyl)-2-(methylamino)-4-methylsulfanylbutanamide is sourced from PubChem (CID 70519537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).