N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide

C33H34FN5O7S2 — CID 171520878

IUPACN-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(N)cc1c2CNC(=O)CCC(C)(C)SSCCN1C(=O)C=CC1=O
InChIInChI=1S/C33H34FN5O7S2/c1-4-33(45)21-12-25-29-19(15-39(25)30(43)20(21)16-46-31(33)44)18(17-11-23(35)22(34)13-24(17)37-29)14-36-26(40)7-8-32(2,3)48-47-10-9-38-27(41)5-6-28(38)42/h5-6,11-13,45H,4,7-10,14-16,35H2,1-3H3,(H,36,40)/t33-/m0/s1
InChIKeyDHPYCBOMUJEGFR-XIFFEERXSA-N
MW695.79 g/mol
LogP3.28
Rot. Bonds11

About N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide

N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide (PubChem CID 171520878) has the molecular formula C33H34FN5O7S2 and a molecular weight of 695.79 g/mol. Its IUPAC name is N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide
PubChem CID171520878
Molecular FormulaC33H34FN5O7S2
Molecular Weight695.79 g/mol
Exact Mass695.19
IUPAC NameN-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(N)cc1c2CNC(=O)CCC(C)(C)SSCCN1C(=O)C=CC1=O
InChIInChI=1S/C33H34FN5O7S2/c1-4-33(45)21-12-25-29-19(15-39(25)30(43)20(21)16-46-31(33)44)18(17-11-23(35)22(34)13-24(17)37-29)14-36-26(40)7-8-32(2,3)48-47-10-9-38-27(41)5-6-28(38)42/h5-6,11-13,45H,4,7-10,14-16,35H2,1-3H3,(H,36,40)/t33-/m0/s1
InChIKeyDHPYCBOMUJEGFR-XIFFEERXSA-N
XLogP3.28
TPSA173.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.79
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamic acid
CID 170169787
N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]pentanamide
CID 162143379
(4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate
CID 166138748
N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-1-hydroxycyclopropane-1-carboxamide
CID 169274039
N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 169192641
(2R)-2-cyclopropyl-N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2-hydroxyacetamide
CID 172570659
4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]benzamide
CID 155242833
N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide
CID 178022058
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 167052407
(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;2,2,2-trifluoroacetic acid
CID 169450518
N-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methyl]-2-hydroxyacetamide;diphosphanyl-bis(phosphanyl)phosphane
CID 159717157
(19S)-7-amino-10-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 166138832

Frequently Asked Questions

What is the IUPAC name of N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide?
The IUPAC name of N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide (CID 171520878) is N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide.
What is the SMILES notation for N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide?
The canonical SMILES for N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(N)cc1c2CNC(=O)CCC(C)(C)SSCCN1C(=O)C=CC1=O.
What is the InChIKey of N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide?
The InChIKey is DHPYCBOMUJEGFR-XIFFEERXSA-N. The full InChI is InChI=1S/C33H34FN5O7S2/c1-4-33(45)21-12-25-29-19(15-39(25)30(43)20(21)16-46-31(33)44)18(17-11-23(35)22(34)13-24(17)37-29)14-36-26(40)7-8-32(2,3)48-47-10-9-38-27(41)5-6-28(38)42/h5-6,11-13,45H,4,7-10,14-16,35H2,1-3H3,(H,36,40)/t33-/m0/s1.
What are the key properties of N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide?
N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide has a molecular weight of 695.79 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]-4-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-4-methylpentanamide is sourced from PubChem (CID 171520878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).