(2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one

C46H65N13O14 — CID 90235794

About (2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one

(2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one (PubChem CID 90235794) has the molecular formula C46H65N13O14 and a molecular weight of 1024.10 g/mol. Its IUPAC name is (2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one.

Molecular Properties

• Compound Name: (2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one
• PubChem CID: 90235794
• Molecular Formula: C46H65N13O14
• Molecular Weight: 1024.10 g/mol
• Exact Mass: 1023.48
• IUPAC Name: (2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one
• SMILES: CC(=O)C1CN[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C1.COc1ccc2ccc(=O)oc2c1
• InChI: InChI=1S/C36H57N13O11.C10H8O3/c1-18(2)11-26(46-33(54)25-13-21(15-41-25)20(5)50)32(53)43-17-30(51)44-27(12-19(3)4)34(55)47-28(35(56)45-24(31(37)52)7-6-10-40-36(38)39)16-42-23-9-8-22(48(57)58)14-29(23)49(59)60;1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h8-9,14,18-19,21,24-28,41-42H,6-7,10-13,15-17H2,1-5H3,(H2,37,52)(H,43,53)(H,44,51)(H,45,56)(H,46,54)(H,47,55)(H4,38,39,40);2-6H,1H3/t21?,24-,25-,26-,27-,28-;/m0./s1
• InChIKey: FFLHPJYUSRTOQK-GEOSXBCSSA-N
• XLogP: -0.03
• TPSA: 419.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.10
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one?

The IUPAC name of (2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one (CID 90235794) is (2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one.

What is the SMILES notation for (2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one?

The canonical SMILES for (2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one is CC(=O)C1CN[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C1.COc1ccc2ccc(=O)oc2c1.

What is the InChIKey of (2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one?

The InChIKey is FFLHPJYUSRTOQK-GEOSXBCSSA-N. The full InChI is InChI=1S/C36H57N13O11.C10H8O3/c1-18(2)11-26(46-33(54)25-13-21(15-41-25)20(5)50)32(53)43-17-30(51)44-27(12-19(3)4)34(55)47-28(35(56)45-24(31(37)52)7-6-10-40-36(38)39)16-42-23-9-8-22(48(57)58)14-29(23)49(59)60;1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h8-9,14,18-19,21,24-28,41-42H,6-7,10-13,15-17H2,1-5H3,(H2,37,52)(H,43,53)(H,44,51)(H,45,56)(H,46,54)(H,47,55)(H4,38,39,40);2-6H,1H3/t21?,24-,25-,26-,27-,28-;/m0./s1.

What are the key properties of (2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one?

(2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one has a molecular weight of 1024.10 g/mol, XLogP of -0.03, 26 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;7-methoxychromen-2-one is sourced from PubChem (CID 90235794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).