3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C60H74N14O21 — CID 165412972

About 3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 165412972) has the molecular formula C60H74N14O21 and a molecular weight of 1327.33 g/mol. Its IUPAC name is 3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 165412972
• Molecular Formula: C60H74N14O21
• Molecular Weight: 1327.33 g/mol
• Exact Mass: 1326.52
• IUPAC Name: 3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: COc1ccc2c(CC(=O)NC(C(=O)N[C@@H](CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(N)=O)C(C)C)C(C)C)cc(=O)oc2c1
• InChI: InChI=1S/C60H74N14O21/c1-29(2)52(71-47(76)21-31-22-51(82)95-45-24-34(94-5)14-15-36(31)45)59(88)70-43(26-50(80)81)58(87)68-40(17-18-46(61)75)56(85)72-53(30(3)4)60(89)69-42(25-49(78)79)55(84)65-28-48(77)66-41(20-32-27-64-37-11-7-6-10-35(32)37)57(86)67-39(54(62)83)12-8-9-19-63-38-16-13-33(73(90)91)23-44(38)74(92)93/h6-7,10-11,13-16,22-24,27,29-30,39-43,52-53,63-64H,8-9,12,17-21,25-26,28H2,1-5H3,(H2,61,75)(H2,62,83)(H,65,84)(H,66,77)(H,67,86)(H,68,87)(H,69,89)(H,70,88)(H,71,76)(H,72,85)(H,78,79)(H,80,81)/t39-,40?,41?,42?,43-,52?,53-/m0/s1
• InChIKey: IAEXPKQPOUYJTI-UQRVRJOKSA-N
• XLogP: -0.31
• TPSA: 547.12 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.33
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 165412972) is 3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is COc1ccc2c(CC(=O)NC(C(=O)N[C@@H](CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(N)=O)C(C)C)C(C)C)cc(=O)oc2c1.

What is the InChIKey of 3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is IAEXPKQPOUYJTI-UQRVRJOKSA-N. The full InChI is InChI=1S/C60H74N14O21/c1-29(2)52(71-47(76)21-31-22-51(82)95-45-24-34(94-5)14-15-36(31)45)59(88)70-43(26-50(80)81)58(87)68-40(17-18-46(61)75)56(85)72-53(30(3)4)60(89)69-42(25-49(78)79)55(84)65-28-48(77)66-41(20-32-27-64-37-11-7-6-10-35(32)37)57(86)67-39(54(62)83)12-8-9-19-63-38-16-13-33(73(90)91)23-44(38)74(92)93/h6-7,10-11,13-16,22-24,27,29-30,39-43,52-53,63-64H,8-9,12,17-21,25-26,28H2,1-5H3,(H2,61,75)(H2,62,83)(H,65,84)(H,66,77)(H,67,86)(H,68,87)(H,69,89)(H,70,88)(H,71,76)(H,72,85)(H,78,79)(H,80,81)/t39-,40?,41?,42?,43-,52?,53-/m0/s1.

What are the key properties of 3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 1327.33 g/mol, XLogP of -0.31, 38 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[5-amino-2-[[(2S)-3-carboxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[1-[[(2S)-1-amino-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 165412972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).