(2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C32H45N9O8 — CID 155546228

About (2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 155546228) has the molecular formula C32H45N9O8 and a molecular weight of 683.77 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 155546228
• Molecular Formula: C32H45N9O8
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.34
• IUPAC Name: (2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1
• InChI: InChI=1S/C32H45N9O8/c1-4-17(2)28(38-18(3)42)31(48)37-16-26(44)41-12-6-8-23(41)30(47)40-22(7-5-11-36-32(34)35)29(46)39-20-9-10-21-19(13-25(33)43)14-27(45)49-24(21)15-20/h9-10,14-15,17,22-23,28H,4-8,11-13,16H2,1-3H3,(H2,33,43)(H,37,48)(H,38,42)(H,39,46)(H,40,47)(H4,34,35,36)/t17-,22-,23-,28-/m0/s1
• InChIKey: XKXQYRTYMINDSX-XGOBIZRGSA-N
• XLogP: -1.04
• TPSA: 274.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 155546228) is (2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1.

What is the InChIKey of (2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is XKXQYRTYMINDSX-XGOBIZRGSA-N. The full InChI is InChI=1S/C32H45N9O8/c1-4-17(2)28(38-18(3)42)31(48)37-16-26(44)41-12-6-8-23(41)30(47)40-22(7-5-11-36-32(34)35)29(46)39-20-9-10-21-19(13-25(33)43)14-27(45)49-24(21)15-20/h9-10,14-15,17,22-23,28H,4-8,11-13,16H2,1-3H3,(H2,33,43)(H,37,48)(H,38,42)(H,39,46)(H,40,47)(H4,34,35,36)/t17-,22-,23-,28-/m0/s1.

What are the key properties of (2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 683.77 g/mol, XLogP of -1.04, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155546228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).