(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide

C30H44N10O6 — CID 3082942

About (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 3082942) has the molecular formula C30H44N10O6 and a molecular weight of 640.75 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 3082942
• Molecular Formula: C30H44N10O6
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.34
• IUPAC Name: (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C30H44N10O6/c1-16(2)12-23(38-25(42)15-36-27(44)21-9-10-24(41)37-21)29(46)39-20(8-5-11-34-30(32)33)28(45)40-22(26(31)43)13-17-14-35-19-7-4-3-6-18(17)19/h3-4,6-7,14,16,20-23,35H,5,8-13,15H2,1-2H3,(H2,31,43)(H,36,44)(H,37,41)(H,38,42)(H,39,46)(H,40,45)(H4,32,33,34)/t20-,21-,22-,23-/m0/s1
• InChIKey: MPGGTSBRFZJEKO-MLCQCVOFSA-N
• XLogP: -1.86
• TPSA: 268.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide (CID 3082942) is (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is MPGGTSBRFZJEKO-MLCQCVOFSA-N. The full InChI is InChI=1S/C30H44N10O6/c1-16(2)12-23(38-25(42)15-36-27(44)21-9-10-24(41)37-21)29(46)39-20(8-5-11-34-30(32)33)28(45)40-22(26(31)43)13-17-14-35-19-7-4-3-6-18(17)19/h3-4,6-7,14,16,20-23,35H,5,8-13,15H2,1-2H3,(H2,31,43)(H,36,44)(H,37,41)(H,38,42)(H,39,46)(H,40,45)(H4,32,33,34)/t20-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 640.75 g/mol, XLogP of -1.86, 17 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 3082942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).