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

C24H35N9O4 — CID 69256578

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

(2S)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 69256578) has the molecular formula C24H35N9O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 69256578
• Molecular Formula: C24H35N9O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.28
• IUPAC Name: (2S)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C24H35N9O4/c25-21(35)19(11-14-12-30-16-6-2-1-5-15(14)16)32-20(34)13-31-22(36)18(8-4-10-29-24(26)27)33-23(37)17-7-3-9-28-17/h1-2,5-6,12,17-19,28,30H,3-4,7-11,13H2,(H2,25,35)(H,31,36)(H,32,34)(H,33,37)(H4,26,27,29)/t17-,18+,19-/m0/s1
• InChIKey: DANVCYHDUMZJCZ-OTWHNJEPSA-N
• XLogP: -1.91
• TPSA: 222.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

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-[(2R)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 69256578) is (2S)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1.

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

The InChIKey is DANVCYHDUMZJCZ-OTWHNJEPSA-N. The full InChI is InChI=1S/C24H35N9O4/c25-21(35)19(11-14-12-30-16-6-2-1-5-15(14)16)32-20(34)13-31-22(36)18(8-4-10-29-24(26)27)33-23(37)17-7-3-9-28-17/h1-2,5-6,12,17-19,28,30H,3-4,7-11,13H2,(H2,25,35)(H,31,36)(H,32,34)(H,33,37)(H4,26,27,29)/t17-,18+,19-/m0/s1.

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

(2S)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 513.60 g/mol, XLogP of -1.91, 13 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69256578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).