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

C41H72N4O9 — CID 90975256

IUPACtert-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
SMILESCCCCNC(=O)COc1ccc(C(=O)NC(N)[C@@H](C[C@H](C(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCCCC)C(C)C)C(C)C)c(OCCCCOC)c1
InChIInChI=1S/C41H72N4O9/c1-11-13-19-43-36(47)26-53-29-17-18-30(35(23-29)52-22-16-15-21-51-10)39(49)45-37(42)31(27(3)4)24-33(40(50)54-41(7,8)9)34(46)25-32(28(5)6)38(48)44-20-14-12-2/h17-18,23,27-28,31-34,37,46H,11-16,19-22,24-26,42H2,1-10H3,(H,43,47)(H,44,48)(H,45,49)/t31-,32-,33-,34-,37?/m0/s1
InChIKeyNDUGYNAFVOBIGP-KEEBGUPYSA-N
MW765.05 g/mol
LogP5.36
Rot. Bonds27

About 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

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 (PubChem CID 90975256) has the molecular formula C41H72N4O9 and a molecular weight of 765.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90975256
Molecular FormulaC41H72N4O9
Molecular Weight765.05 g/mol
Exact Mass764.53
IUPAC Nametert-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
SMILESCCCCNC(=O)COc1ccc(C(=O)NC(N)[C@@H](C[C@H](C(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCCCC)C(C)C)C(C)C)c(OCCCCOC)c1
InChIInChI=1S/C41H72N4O9/c1-11-13-19-43-36(47)26-53-29-17-18-30(35(23-29)52-22-16-15-21-51-10)39(49)45-37(42)31(27(3)4)24-33(40(50)54-41(7,8)9)34(46)25-32(28(5)6)38(48)44-20-14-12-2/h17-18,23,27-28,31-34,37,46H,11-16,19-22,24-26,42H2,1-10H3,(H,43,47)(H,44,48)(H,45,49)/t31-,32-,33-,34-,37?/m0/s1
InChIKeyNDUGYNAFVOBIGP-KEEBGUPYSA-N
XLogP5.36
TPSA187.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.05
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide
CID 19039480
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,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 45270275
tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 19039718
N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide
CID 10099099
tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate
CID 70001740
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 23625961
2-[2-(1-aminoethyl)-5-methoxyphenoxy]-N-(3-methoxypropyl)acetamide
CID 82000191

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNC(=O)COc1ccc(C(=O)NC(N)[C@@H](C[C@H](C(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCCCC)C(C)C)C(C)C)c(OCCCCOC)c1.
What is the InChIKey of 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?
The InChIKey is NDUGYNAFVOBIGP-KEEBGUPYSA-N. The full InChI is InChI=1S/C41H72N4O9/c1-11-13-19-43-36(47)26-53-29-17-18-30(35(23-29)52-22-16-15-21-51-10)39(49)45-37(42)31(27(3)4)24-33(40(50)54-41(7,8)9)34(46)25-32(28(5)6)38(48)44-20-14-12-2/h17-18,23,27-28,31-34,37,46H,11-16,19-22,24-26,42H2,1-10H3,(H,43,47)(H,44,48)(H,45,49)/t31-,32-,33-,34-,37?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 765.05 g/mol, XLogP of 5.36, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90975256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).