phenyl N-cyano-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]carbamimidate

C34H31N5O4 — CID 10840858

About phenyl N-cyano-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]carbamimidate

phenyl N-cyano-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]carbamimidate (PubChem CID 10840858) has the molecular formula C34H31N5O4 and a molecular weight of 573.65 g/mol. Its IUPAC name is phenyl N-cyano-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]carbamimidate.

Molecular Properties

• Compound Name: phenyl N-cyano-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]carbamimidate
• PubChem CID: 10840858
• Molecular Formula: C34H31N5O4
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.24
• IUPAC Name: phenyl N-cyano-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]carbamimidate
• SMILES: N#CN/C(=N\c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)Oc1ccccc1
• InChI: InChI=1S/C34H31N5O4/c35-18-36-32(42-22-4-2-1-3-5-22)37-21-9-10-25-23(15-21)24-16-34(41)27-14-20-8-11-26(40)30-28(20)33(34,31(43-30)29(24)38-25)12-13-39(27)17-19-6-7-19/h1-5,8-11,15,19,27,31,38,40-41H,6-7,12-14,16-17H2,(H,36,37)/t27-,31+,33+,34-/m1/s1
• InChIKey: CZWHCVQZNDXGLB-ZLFJBEIYSA-N
• XLogP: 4.71
• TPSA: 126.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 phenyl N-cyano-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]carbamimidate?

The IUPAC name of phenyl N-cyano-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]carbamimidate (CID 10840858) is phenyl N-cyano-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]carbamimidate.

What is the SMILES notation for phenyl N-cyano-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]carbamimidate?

The canonical SMILES for phenyl N-cyano-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]carbamimidate is N#CN/C(=N\c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)Oc1ccccc1.

What is the InChIKey of phenyl N-cyano-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]carbamimidate?

The InChIKey is CZWHCVQZNDXGLB-ZLFJBEIYSA-N. The full InChI is InChI=1S/C34H31N5O4/c35-18-36-32(42-22-4-2-1-3-5-22)37-21-9-10-25-23(15-21)24-16-34(41)27-14-20-8-11-26(40)30-28(20)33(34,31(43-30)29(24)38-25)12-13-39(27)17-19-6-7-19/h1-5,8-11,15,19,27,31,38,40-41H,6-7,12-14,16-17H2,(H,36,37)/t27-,31+,33+,34-/m1/s1.

What are the key properties of phenyl N-cyano-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]carbamimidate?

phenyl N-cyano-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]carbamimidate has a molecular weight of 573.65 g/mol, XLogP of 4.71, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-cyano-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]carbamimidate is sourced from PubChem (CID 10840858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).