(2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide

C30H51FN4O6 — CID 53339603

IUPAC(2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
SMILESCOCCCOc1c(F)cccc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C30H51FN4O6/c1-18(2)20(15-26(37)35-24-11-8-10-22(31)27(24)41-13-9-12-40-7)14-23(32)25(36)16-21(19(3)4)28(38)34-17-30(5,6)29(33)39/h8,10-11,18-21,23,25,36H,9,12-17,32H2,1-7H3,(H2,33,39)(H,34,38)(H,35,37)/t20-,21?,23+,25+/m1/s1
InChIKeyYDLQZXCRKNNCPR-BZXIPLQISA-N
MW582.76 g/mol
LogP3.21
Rot. Bonds19

About (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide

(2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide (PubChem CID 53339603) has the molecular formula C30H51FN4O6 and a molecular weight of 582.76 g/mol. Its IUPAC name is (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide.

Molecular Properties

Compound Name(2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
PubChem CID53339603
Molecular FormulaC30H51FN4O6
Molecular Weight582.76 g/mol
Exact Mass582.38
IUPAC Name(2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
SMILESCOCCCOc1c(F)cccc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C30H51FN4O6/c1-18(2)20(15-26(37)35-24-11-8-10-22(31)27(24)41-13-9-12-40-7)14-23(32)25(36)16-21(19(3)4)28(38)34-17-30(5,6)29(33)39/h8,10-11,18-21,23,25,36H,9,12-17,32H2,1-7H3,(H2,33,39)(H,34,38)(H,35,37)/t20-,21?,23+,25+/m1/s1
InChIKeyYDLQZXCRKNNCPR-BZXIPLQISA-N
XLogP3.21
TPSA166.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.76
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide 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

(2S,4S,5S)-5-amino-N-butyl-4-hydroxy-9-[(2S)-2-[(methoxymethoxy)methyl]-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-7,7-dimethyl-9-oxo-2-(propan-2-yl)nonanamide
CID 9828582
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70684141
5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70686281
5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70688396
5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 70694640
[(2S,3S,5S)-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-hydroxy-1-[4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-ium-1-yl]-6-methylheptan-2-yl]azanium
CID 72200731
(2s,4s,5s)-5-Amino-N-(3-Amino-2,2-Dimethyl-3-Oxopropyl)-4-Hydroxy-6-{4-[2-(3-Methoxypropoxy)phenyl]-3-Oxopiperazin-1-Yl}-2-(Propan-2-Yl)hexanamide
CID 57519701
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
CID 25267653
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
CID 25268366
(2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-2,7-di(propan-2-yl)nonanediamide
CID 53339494
(2S,4S,5S,7R)-5-amino-N-[(4-fluorophenyl)methyl]-4-hydroxy-N'-[2-(3-methoxypropoxy)phenyl]-2,7-di(propan-2-yl)nonanediamide
CID 53339495
(2S,4S,5S,7R)-5-amino-N'-[5-tert-butyl-2-(3-methoxypropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide
CID 53339605

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?
The IUPAC name of (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide (CID 53339603) is (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide.
What is the SMILES notation for (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?
The canonical SMILES for (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide is COCCCOc1c(F)cccc1NC(=O)C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C.
What is the InChIKey of (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?
The InChIKey is YDLQZXCRKNNCPR-BZXIPLQISA-N. The full InChI is InChI=1S/C30H51FN4O6/c1-18(2)20(15-26(37)35-24-11-8-10-22(31)27(24)41-13-9-12-40-7)14-23(32)25(36)16-21(19(3)4)28(38)34-17-30(5,6)29(33)39/h8,10-11,18-21,23,25,36H,9,12-17,32H2,1-7H3,(H2,33,39)(H,34,38)(H,35,37)/t20-,21?,23+,25+/m1/s1.
What are the key properties of (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide?
(2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide has a molecular weight of 582.76 g/mol, XLogP of 3.21, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,7R)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-N'-[3-fluoro-2-(3-methoxypropoxy)phenyl]-4-hydroxy-2,7-di(propan-2-yl)nonanediamide is sourced from PubChem (CID 53339603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).