(4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C37H56N8O10 — CID 70078110

About (4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 70078110) has the molecular formula C37H56N8O10 and a molecular weight of 772.90 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 70078110
• Molecular Formula: C37H56N8O10
• Molecular Weight: 772.90 g/mol
• Exact Mass: 772.41
• IUPAC Name: (4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C37H56N8O10/c1-7-19(5)29(39)34(51)45-31(20(6)8-2)36(53)42-25(15-21-17-40-23-12-10-9-11-22(21)23)33(50)41-24(13-14-28(47)48)32(49)44-30(18(3)4)35(52)43-26(37(54)55)16-27(38)46/h9-12,17-20,24-26,29-31,40H,7-8,13-16,39H2,1-6H3,(H2,38,46)(H,41,50)(H,42,53)(H,43,52)(H,44,49)(H,45,51)(H,47,48)(H,54,55)/t19-,20-,24-,25-,26-,29-,30-,31-/m0/s1
• InChIKey: XAPSNYWGIWESRP-DHGMGKMPSA-N
• XLogP: 0.03
• TPSA: 305.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.90
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 70078110) is (4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)[C@@H](C)CC.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is XAPSNYWGIWESRP-DHGMGKMPSA-N. The full InChI is InChI=1S/C37H56N8O10/c1-7-19(5)29(39)34(51)45-31(20(6)8-2)36(53)42-25(15-21-17-40-23-12-10-9-11-22(21)23)33(50)41-24(13-14-28(47)48)32(49)44-30(18(3)4)35(52)43-26(37(54)55)16-27(38)46/h9-12,17-20,24-26,29-31,40H,7-8,13-16,39H2,1-6H3,(H2,38,46)(H,41,50)(H,42,53)(H,43,52)(H,44,49)(H,45,51)(H,47,48)(H,54,55)/t19-,20-,24-,25-,26-,29-,30-,31-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 772.90 g/mol, XLogP of 0.03, 23 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70078110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).