tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate

C40H57N3O7 — CID 131731846

IUPACtert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCC1)C(C)C
InChIInChI=1S/C40H57N3O7/c1-10-26(4)35(32(48-9)23-33(44)50-39(5,6)7)43(8)36(45)34(25(2)3)41-37(46)40(21-15-16-22-40)42-38(47)49-24-31-29-19-13-11-17-27(29)28-18-12-14-20-30(28)31/h11-14,17-20,25-26,31-32,34-35H,10,15-16,21-24H2,1-9H3,(H,41,46)(H,42,47)/t26-,32+,34-,35-/m0/s1
InChIKeyPBWNOJHZQXLQBC-LCEIFBAWSA-N
MW691.91 g/mol
LogP6.60
Rot. Bonds14

About tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate

tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate (PubChem CID 131731846) has the molecular formula C40H57N3O7 and a molecular weight of 691.91 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
PubChem CID131731846
Molecular FormulaC40H57N3O7
Molecular Weight691.91 g/mol
Exact Mass691.42
IUPAC Nametert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCC1)C(C)C
InChIInChI=1S/C40H57N3O7/c1-10-26(4)35(32(48-9)23-33(44)50-39(5,6)7)43(8)36(45)34(25(2)3)41-37(46)40(21-15-16-22-40)42-38(47)49-24-31-29-19-13-11-17-27(29)28-18-12-14-20-30(28)31/h11-14,17-20,25-26,31-32,34-35H,10,15-16,21-24H2,1-9H3,(H,41,46)(H,42,47)/t26-,32+,34-,35-/m0/s1
InChIKeyPBWNOJHZQXLQBC-LCEIFBAWSA-N
XLogP6.60
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.91
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate with MolForge

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Related Compounds

tert-butyl (3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;tert-butyl (3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate;9H-fluoren-9-ylmethyl carbonochloridate
CID 159173056
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate
CID 118577819
tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 10390669
(4S,5S)-4-[[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 157260917
tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
CID 11399449
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 142406782
9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate
CID 159867098
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate
CID 118536459
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 21303770
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842
9H-fluoren-9-ylmethyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate
CID 87708365

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate?
The IUPAC name of tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate (CID 131731846) is tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate.
What is the SMILES notation for tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate?
The canonical SMILES for tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCC1)C(C)C.
What is the InChIKey of tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate?
The InChIKey is PBWNOJHZQXLQBC-LCEIFBAWSA-N. The full InChI is InChI=1S/C40H57N3O7/c1-10-26(4)35(32(48-9)23-33(44)50-39(5,6)7)43(8)36(45)34(25(2)3)41-37(46)40(21-15-16-22-40)42-38(47)49-24-31-29-19-13-11-17-27(29)28-18-12-14-20-30(28)31/h11-14,17-20,25-26,31-32,34-35H,10,15-16,21-24H2,1-9H3,(H,41,46)(H,42,47)/t26-,32+,34-,35-/m0/s1.
What are the key properties of tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate?
tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate has a molecular weight of 691.91 g/mol, XLogP of 6.60, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate is sourced from PubChem (CID 131731846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).