N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide

C35H39FN4O5 — CID 178136472

About N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide

N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide (PubChem CID 178136472) has the molecular formula C35H39FN4O5 and a molecular weight of 614.72 g/mol. Its IUPAC name is N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide
• PubChem CID: 178136472
• Molecular Formula: C35H39FN4O5
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.29
• IUPAC Name: N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide
• SMILES: CC[C@@H](C(C)=O)c1cc2n(c(=O)c1CC1CC1)Cc1c-2nc2cc(F)c(C)c3c2c1[C@@H](NC(=O)C1(COCNC=O)CC1)CC3
• InChI: InChI=1S/C35H39FN4O5/c1-4-21(19(3)42)23-12-29-32-25(14-40(29)33(43)24(23)11-20-5-6-20)31-27(39-34(44)35(9-10-35)15-45-17-37-16-41)8-7-22-18(2)26(36)13-28(38-32)30(22)31/h12-13,16,20-21,27H,4-11,14-15,17H2,1-3H3,(H,37,41)(H,39,44)/t21-,27-/m0/s1
• InChIKey: JDEASETZWZOYDT-IDISGSTGSA-N
• XLogP: 4.51
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide (CID 178136472) is N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide is CC[C@@H](C(C)=O)c1cc2n(c(=O)c1CC1CC1)Cc1c-2nc2cc(F)c(C)c3c2c1[C@@H](NC(=O)C1(COCNC=O)CC1)CC3.

What is the InChIKey of N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide?

The InChIKey is JDEASETZWZOYDT-IDISGSTGSA-N. The full InChI is InChI=1S/C35H39FN4O5/c1-4-21(19(3)42)23-12-29-32-25(14-40(29)33(43)24(23)11-20-5-6-20)31-27(39-34(44)35(9-10-35)15-45-17-37-16-41)8-7-22-18(2)26(36)13-28(38-32)30(22)31/h12-13,16,20-21,27H,4-11,14-15,17H2,1-3H3,(H,37,41)(H,39,44)/t21-,27-/m0/s1.

What are the key properties of N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide?

N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide has a molecular weight of 614.72 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(19S)-6-(cyclopropylmethyl)-14-fluoro-15-methyl-5-oxo-7-[(3R)-2-oxopentan-3-yl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-(formamidomethoxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 178136472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).