(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C39H58N8O10 — CID 102513382

About (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 102513382) has the molecular formula C39H58N8O10 and a molecular weight of 798.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 102513382
• Molecular Formula: C39H58N8O10
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.43
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCNC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C39H58N8O10/c1-8-21(2)33(38(54)47-17-11-13-29(47)37(53)44-24(5)39(55)56)45-35(51)23(4)42-34(50)22(3)43-36(52)28(40)12-9-10-16-41-31(48)18-25-19-32(49)57-30-20-26(46(6)7)14-15-27(25)30/h14-15,19-24,28-29,33H,8-13,16-18,40H2,1-7H3,(H,41,48)(H,42,50)(H,43,52)(H,44,53)(H,45,51)(H,55,56)/t21-,22-,23-,24-,28-,29-,33-/m0/s1
• InChIKey: BMUXKJBMARBDIQ-PRIIWSDUSA-N
• XLogP: 0.14
• TPSA: 262.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 102513382) is (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCNC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is BMUXKJBMARBDIQ-PRIIWSDUSA-N. The full InChI is InChI=1S/C39H58N8O10/c1-8-21(2)33(38(54)47-17-11-13-29(47)37(53)44-24(5)39(55)56)45-35(51)23(4)42-34(50)22(3)43-36(52)28(40)12-9-10-16-41-31(48)18-25-19-32(49)57-30-20-26(46(6)7)14-15-27(25)30/h14-15,19-24,28-29,33H,8-13,16-18,40H2,1-7H3,(H,41,48)(H,42,50)(H,43,52)(H,44,53)(H,45,51)(H,55,56)/t21-,22-,23-,24-,28-,29-,33-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 798.94 g/mol, XLogP of 0.14, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 102513382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).