(3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C44H56N10O10 — CID 10974989

About (3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 10974989) has the molecular formula C44H56N10O10 and a molecular weight of 884.99 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 10974989
• Molecular Formula: C44H56N10O10
• Molecular Weight: 884.99 g/mol
• Exact Mass: 884.42
• IUPAC Name: (3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O
• InChI: InChI=1S/C44H56N10O10/c1-23(2)16-33(42(62)54-36(20-38(57)58)44(64)51-32(39(47)59)17-25-8-12-28(46)13-9-25)53-43(63)35(19-27-21-48-31-7-5-4-6-30(27)31)50-37(56)22-49-41(61)34(52-40(60)24(3)45)18-26-10-14-29(55)15-11-26/h4-15,21,23-24,32-36,48,55H,16-20,22,45-46H2,1-3H3,(H2,47,59)(H,49,61)(H,50,56)(H,51,64)(H,52,60)(H,53,63)(H,54,62)(H,57,58)/t24-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: VEVRTSYTTLGBEC-SAHBWUQYSA-N
• XLogP: -0.62
• TPSA: 343.05 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.99
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 10974989) is (3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O.

What is the InChIKey of (3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is VEVRTSYTTLGBEC-SAHBWUQYSA-N. The full InChI is InChI=1S/C44H56N10O10/c1-23(2)16-33(42(62)54-36(20-38(57)58)44(64)51-32(39(47)59)17-25-8-12-28(46)13-9-25)53-43(63)35(19-27-21-48-31-7-5-4-6-30(27)31)50-37(56)22-49-41(61)34(52-40(60)24(3)45)18-26-10-14-29(55)15-11-26/h4-15,21,23-24,32-36,48,55H,16-20,22,45-46H2,1-3H3,(H2,47,59)(H,49,61)(H,50,56)(H,51,64)(H,52,60)(H,53,63)(H,54,62)(H,57,58)/t24-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 884.99 g/mol, XLogP of -0.62, 23 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10974989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).