(2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide

C24H35N7O8 — CID 175765683

About (2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide

(2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide (PubChem CID 175765683) has the molecular formula C24H35N7O8 and a molecular weight of 549.59 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide
• PubChem CID: 175765683
• Molecular Formula: C24H35N7O8
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.25
• IUPAC Name: (2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C24H35N7O8/c25-15(12-32)24(39)31-9-1-2-18(31)23(38)30-16(7-8-19(26)34)22(37)28-11-20(35)29-17(21(27)36)10-13-3-5-14(33)6-4-13/h3-6,15-18,32-33H,1-2,7-12,25H2,(H2,26,34)(H2,27,36)(H,28,37)(H,29,35)(H,30,38)/t15-,16-,17-,18-/m0/s1
• InChIKey: HTPKCYKHLXWEHF-XSLAGTTESA-N
• XLogP: -3.92
• TPSA: 260.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide (CID 175765683) is (2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide is NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide?

The InChIKey is HTPKCYKHLXWEHF-XSLAGTTESA-N. The full InChI is InChI=1S/C24H35N7O8/c25-15(12-32)24(39)31-9-1-2-18(31)23(38)30-16(7-8-19(26)34)22(37)28-11-20(35)29-17(21(27)36)10-13-3-5-14(33)6-4-13/h3-6,15-18,32-33H,1-2,7-12,25H2,(H2,26,34)(H2,27,36)(H,28,37)(H,29,35)(H,30,38)/t15-,16-,17-,18-/m0/s1.

What are the key properties of (2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide?

(2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide has a molecular weight of 549.59 g/mol, XLogP of -3.92, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide is sourced from PubChem (CID 175765683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).