N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide

C51H65N13O15 — CID 155885730

About N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide

N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 155885730) has the molecular formula C51H65N13O15 and a molecular weight of 1100.16 g/mol. Its IUPAC name is N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 155885730
• Molecular Formula: C51H65N13O15
• Molecular Weight: 1100.16 g/mol
• Exact Mass: 1099.47
• IUPAC Name: N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)CNC(=O)C(CC1CCCCC1)NC(=O)C1CCCN1C(=O)Cc1cc(=O)oc2cc(OC)ccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O
• InChI: InChI=1S/C51H65N13O15/c1-4-9-36(49(71)59-38(21-31-24-53-27-56-31)50(72)57-28(2)47(69)61-39(46(52)68)25-54-35-16-13-32(63(74)75)22-41(35)64(76)77)58-43(65)26-55-48(70)37(18-29-10-6-5-7-11-29)60-51(73)40-12-8-17-62(40)44(66)19-30-20-45(67)79-42-23-33(78-3)14-15-34(30)42/h13-16,20,22-24,27-29,36-40,54H,4-12,17-19,21,25-26H2,1-3H3,(H2,52,68)(H,53,56)(H,55,70)(H,57,72)(H,58,65)(H,59,71)(H,60,73)(H,61,69)
• InChIKey: BJLIZNHHZSHQOS-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 404.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.16
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 155885730) is N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide is CCCC(NC(=O)CNC(=O)C(CC1CCCCC1)NC(=O)C1CCCN1C(=O)Cc1cc(=O)oc2cc(OC)ccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O.

What is the InChIKey of N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is BJLIZNHHZSHQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65N13O15/c1-4-9-36(49(71)59-38(21-31-24-53-27-56-31)50(72)57-28(2)47(69)61-39(46(52)68)25-54-35-16-13-32(63(74)75)22-41(35)64(76)77)58-43(65)26-55-48(70)37(18-29-10-6-5-7-11-29)60-51(73)40-12-8-17-62(40)44(66)19-30-20-45(67)79-42-23-33(78-3)14-15-34(30)42/h13-16,20,22-24,27-29,36-40,54H,4-12,17-19,21,25-26H2,1-3H3,(H2,52,68)(H,53,56)(H,55,70)(H,57,72)(H,58,65)(H,59,71)(H,60,73)(H,61,69).

What are the key properties of N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide?

N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 1100.16 g/mol, XLogP of 1.05, 27 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[[1-[[1-[[1-[[1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155885730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).