N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide

C37H65N5O8 — CID 139699232

IUPACN-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide
SMILESCOCCCCOc1cc(OCCN2CCOCC2)ccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C37H65N5O8/c1-25(2)27(20-31(38)32(43)22-30(26(3)4)35(45)41-24-37(5,6)36(39)46)23-40-34(44)29-11-10-28(21-33(29)50-16-9-8-15-47-7)49-19-14-42-12-17-48-18-13-42/h10-11,21,25-27,30-32,43H,8-9,12-20,22-24,38H2,1-7H3,(H2,39,46)(H,40,44)(H,41,45)/t27-,30+,31+,32+/m1/s1
InChIKeyDWWWXPSXOIGEOX-QVEYCFQASA-N
MW707.95 g/mol
LogP2.57
Rot. Bonds24

About N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide

N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 139699232) has the molecular formula C37H65N5O8 and a molecular weight of 707.95 g/mol. Its IUPAC name is N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide
PubChem CID139699232
Molecular FormulaC37H65N5O8
Molecular Weight707.95 g/mol
Exact Mass707.48
IUPAC NameN-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide
SMILESCOCCCCOc1cc(OCCN2CCOCC2)ccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C37H65N5O8/c1-25(2)27(20-31(38)32(43)22-30(26(3)4)35(45)41-24-37(5,6)36(39)46)23-40-34(44)29-11-10-28(21-33(29)50-16-9-8-15-47-7)49-19-14-42-12-17-48-18-13-42/h10-11,21,25-27,30-32,43H,8-9,12-20,22-24,38H2,1-7H3,(H2,39,46)(H,40,44)(H,41,45)/t27-,30+,31+,32+/m1/s1
InChIKeyDWWWXPSXOIGEOX-QVEYCFQASA-N
XLogP2.57
TPSA187.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.95
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide with MolForge

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Related Compounds

N-[4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-4-(2-amino-2-oxoethoxy)-2-(4-methoxybutoxy)benzamide
CID 22377887
N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-2-(5-methoxypentoxy)benzamide
CID 139699253
N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide
CID 10461102
4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid
CID 67715707
(2S,4S,5S,7S)-3-amino-4-tert-butyl-2-dimethylsilyloxy-7-[[[2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzoyl]amino]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoic acid
CID 154373040
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride
CID 23626752
methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate
CID 22377955
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-hydroxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 118752976
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrate
CID 56656057
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-2-propan-2-ylnonanamide;hydrochloride
CID 23626754
tert-butyl (2S,3S,5S)-2-[(2S)-2-[amino-[[4-hydroxy-2-(4-methoxybutoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-6-methyl-5-(2-morpholin-4-ylethylcarbamoyl)heptanoate
CID 90699075
N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
CID 52941681

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide?
The IUPAC name of N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide (CID 139699232) is N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide.
What is the SMILES notation for N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide?
The canonical SMILES for N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide is COCCCCOc1cc(OCCN2CCOCC2)ccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C.
What is the InChIKey of N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide?
The InChIKey is DWWWXPSXOIGEOX-QVEYCFQASA-N. The full InChI is InChI=1S/C37H65N5O8/c1-25(2)27(20-31(38)32(43)22-30(26(3)4)35(45)41-24-37(5,6)36(39)46)23-40-34(44)29-11-10-28(21-33(29)50-16-9-8-15-47-7)49-19-14-42-12-17-48-18-13-42/h10-11,21,25-27,30-32,43H,8-9,12-20,22-24,38H2,1-7H3,(H2,39,46)(H,40,44)(H,41,45)/t27-,30+,31+,32+/m1/s1.
What are the key properties of N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide?
N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 707.95 g/mol, XLogP of 2.57, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 139699232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).