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

C37H64N4O9 — CID 90699075

IUPACtert-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
SMILESCOCCCCOc1cc(O)ccc1C(=O)NC(N)[C@@H](C[C@H](C(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C)C(C)C
InChIInChI=1S/C37H64N4O9/c1-24(2)28(33(38)40-35(45)27-12-11-26(42)21-32(27)49-18-10-9-17-47-8)22-30(36(46)50-37(5,6)7)31(43)23-29(25(3)4)34(44)39-13-14-41-15-19-48-20-16-41/h11-12,21,24-25,28-31,33,42-43H,9-10,13-20,22-23,38H2,1-8H3,(H,39,44)(H,40,45)/t28-,29-,30-,31-,33?/m0/s1
InChIKeyXWDRUDXHFYKFRQ-UDHZUNGVSA-N
MW708.94 g/mol
LogP3.30
Rot. Bonds21

About 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

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 (PubChem CID 90699075) has the molecular formula C37H64N4O9 and a molecular weight of 708.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90699075
Molecular FormulaC37H64N4O9
Molecular Weight708.94 g/mol
Exact Mass708.47
IUPAC Nametert-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
SMILESCOCCCCOc1cc(O)ccc1C(=O)NC(N)[C@@H](C[C@H](C(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C)C(C)C
InChIInChI=1S/C37H64N4O9/c1-24(2)28(33(38)40-35(45)27-12-11-26(42)21-32(27)49-18-10-9-17-47-8)22-30(36(46)50-37(5,6)7)31(43)23-29(25(3)4)34(44)39-13-14-41-15-19-48-20-16-41/h11-12,21,24-25,28-31,33,42-43H,9-10,13-20,22-23,38H2,1-8H3,(H,39,44)(H,40,45)/t28-,29-,30-,31-,33?/m0/s1
InChIKeyXWDRUDXHFYKFRQ-UDHZUNGVSA-N
XLogP3.30
TPSA181.91 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.94
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate
CID 91486831
tert-butyl (2S,3S,5S)-2-[(2S)-2-[amino-[[4-[2-(butylamino)-2-oxoethoxy]-2-(4-methoxybutoxy)benzoyl]amino]methyl]-3-methylbutyl]-5-(butylcarbamoyl)-3-hydroxy-6-methylheptanoate
CID 90975256
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-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
tert-butyl N-[(3S,5S,6S,8S)-6-hydroxy-3-[[[3-(4-methoxybutoxy)-2-pyridinyl]oxycarbonylamino]methyl]-2,9-dimethyl-8-(2-morpholin-4-ylethylcarbamoyl)decan-5-yl]carbamate
CID 67752843
(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
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
(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
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate
CID 135686652
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
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide
CID 23625021

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCCOc1cc(O)ccc1C(=O)NC(N)[C@@H](C[C@H](C(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is XWDRUDXHFYKFRQ-UDHZUNGVSA-N. The full InChI is InChI=1S/C37H64N4O9/c1-24(2)28(33(38)40-35(45)27-12-11-26(42)21-32(27)49-18-10-9-17-47-8)22-30(36(46)50-37(5,6)7)31(43)23-29(25(3)4)34(44)39-13-14-41-15-19-48-20-16-41/h11-12,21,24-25,28-31,33,42-43H,9-10,13-20,22-23,38H2,1-8H3,(H,39,44)(H,40,45)/t28-,29-,30-,31-,33?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 708.94 g/mol, XLogP of 3.30, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90699075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).