1,2-dibutyl-3-[(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]guanidine

C35H45N5O3 — CID 11319221

About 1,2-dibutyl-3-[(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]guanidine

1,2-dibutyl-3-[(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]guanidine (PubChem CID 11319221) has the molecular formula C35H45N5O3 and a molecular weight of 583.78 g/mol. Its IUPAC name is 1,2-dibutyl-3-[(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]guanidine.

Molecular Properties

• Compound Name: 1,2-dibutyl-3-[(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]guanidine
• PubChem CID: 11319221
• Molecular Formula: C35H45N5O3
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.35
• IUPAC Name: 1,2-dibutyl-3-[(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]guanidine
• SMILES: CCCC/N=C(\NCCCC)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
• InChI: InChI=1S/C35H45N5O3/c1-3-5-14-36-33(37-15-6-4-2)38-23-10-11-26-24(18-23)25-19-35(42)28-17-22-9-12-27(41)31-29(22)34(35,32(43-31)30(25)39-26)13-16-40(28)20-21-7-8-21/h9-12,18,21,28,32,39,41-42H,3-8,13-17,19-20H2,1-2H3,(H2,36,37,38)/t28-,32+,34+,35-/m1/s1
• InChIKey: MWZUYJCNRGOMSC-XCQSDYEBSA-N
• XLogP: 5.53
• TPSA: 105.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 1,2-dibutyl-3-[(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]guanidine?

The IUPAC name of 1,2-dibutyl-3-[(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]guanidine (CID 11319221) is 1,2-dibutyl-3-[(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]guanidine.

What is the SMILES notation for 1,2-dibutyl-3-[(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]guanidine?

The canonical SMILES for 1,2-dibutyl-3-[(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]guanidine is CCCC/N=C(\NCCCC)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5.

What is the InChIKey of 1,2-dibutyl-3-[(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]guanidine?

The InChIKey is MWZUYJCNRGOMSC-XCQSDYEBSA-N. The full InChI is InChI=1S/C35H45N5O3/c1-3-5-14-36-33(37-15-6-4-2)38-23-10-11-26-24(18-23)25-19-35(42)28-17-22-9-12-27(41)31-29(22)34(35,32(43-31)30(25)39-26)13-16-40(28)20-21-7-8-21/h9-12,18,21,28,32,39,41-42H,3-8,13-17,19-20H2,1-2H3,(H2,36,37,38)/t28-,32+,34+,35-/m1/s1.

What are the key properties of 1,2-dibutyl-3-[(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]guanidine?

1,2-dibutyl-3-[(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]guanidine has a molecular weight of 583.78 g/mol, XLogP of 5.53, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dibutyl-3-[(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]guanidine is sourced from PubChem (CID 11319221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).