benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate

C40H46N6O5 — CID 11787305

About benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate

benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate (PubChem CID 11787305) has the molecular formula C40H46N6O5 and a molecular weight of 690.85 g/mol. Its IUPAC name is benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate
• PubChem CID: 11787305
• Molecular Formula: C40H46N6O5
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.35
• IUPAC Name: benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate
• SMILES: NCCCCC/N=C(\NC(=O)OCc1ccccc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
• InChI: InChI=1S/C40H46N6O5/c41-16-5-2-6-17-42-37(45-38(48)50-23-25-7-3-1-4-8-25)43-27-12-13-30-28(20-27)29-21-40(49)32-19-26-11-14-31(47)35-33(26)39(40,36(51-35)34(29)44-30)15-18-46(32)22-24-9-10-24/h1,3-4,7-8,11-14,20,24,32,36,44,47,49H,2,5-6,9-10,15-19,21-23,41H2,(H2,42,43,45,48)/t32-,36+,39+,40-/m1/s1
• InChIKey: ILYCZEWOSBYLOV-ACLOREHZSA-N
• XLogP: 5.40
• TPSA: 157.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate?

The IUPAC name of benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate (CID 11787305) is benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate.

What is the SMILES notation for benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate?

The canonical SMILES for benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate is NCCCCC/N=C(\NC(=O)OCc1ccccc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5.

What is the InChIKey of benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate?

The InChIKey is ILYCZEWOSBYLOV-ACLOREHZSA-N. The full InChI is InChI=1S/C40H46N6O5/c41-16-5-2-6-17-42-37(45-38(48)50-23-25-7-3-1-4-8-25)43-27-12-13-30-28(20-27)29-21-40(49)32-19-26-11-14-31(47)35-33(26)39(40,36(51-35)34(29)44-30)15-18-46(32)22-24-9-10-24/h1,3-4,7-8,11-14,20,24,32,36,44,47,49H,2,5-6,9-10,15-19,21-23,41H2,(H2,42,43,45,48)/t32-,36+,39+,40-/m1/s1.

What are the key properties of benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate?

benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate has a molecular weight of 690.85 g/mol, XLogP of 5.40, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[N'-(5-aminopentyl)-N-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]carbamimidoyl]carbamate is sourced from PubChem (CID 11787305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).