(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

C37H52N2O7 — CID 157260917

IUPAC(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
SMILESCC[C@H](C)[C@@H](C(CC(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C37H52N2O7/c1-10-24(6)35(32(45-9)20-33(41)42)38(7)36(43)29(22(2)3)19-31(40)34(23(4)5)39(8)37(44)46-21-30-27-17-13-11-15-25(27)26-16-12-14-18-28(26)30/h11-18,22-24,29-30,32,34-35H,10,19-21H2,1-9H3,(H,41,42)/t24-,29-,32?,34-,35-/m0/s1
InChIKeyOETCSAXXORQFRS-CZYCFDQKSA-N
MW636.83 g/mol
LogP6.49
Rot. Bonds16

About (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

(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 (PubChem CID 157260917) has the molecular formula C37H52N2O7 and a molecular weight of 636.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157260917
Molecular FormulaC37H52N2O7
Molecular Weight636.83 g/mol
Exact Mass636.38
IUPAC Name(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
SMILESCC[C@H](C)[C@@H](C(CC(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C37H52N2O7/c1-10-24(6)35(32(45-9)20-33(41)42)38(7)36(43)29(22(2)3)19-31(40)34(23(4)5)39(8)37(44)46-21-30-27-17-13-11-15-25(27)26-16-12-14-18-28(26)30/h11-18,22-24,29-30,32,34-35H,10,19-21H2,1-9H3,(H,41,42)/t24-,29-,32?,34-,35-/m0/s1
InChIKeyOETCSAXXORQFRS-CZYCFDQKSA-N
XLogP6.49
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 58490991
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
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
ethyl N-[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158248032
(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]butanedioic acid
CID 175747681
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[ethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 58421809
(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoic acid
CID 164953869
(3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid
CID 118468785
tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 131731846
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
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(4S)-4-[[(2S,5S)-5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159290389

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H](C(CC(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of (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?
The InChIKey is OETCSAXXORQFRS-CZYCFDQKSA-N. The full InChI is InChI=1S/C37H52N2O7/c1-10-24(6)35(32(45-9)20-33(41)42)38(7)36(43)29(22(2)3)19-31(40)34(23(4)5)39(8)37(44)46-21-30-27-17-13-11-15-25(27)26-16-12-14-18-28(26)30/h11-18,22-24,29-30,32,34-35H,10,19-21H2,1-9H3,(H,41,42)/t24-,29-,32?,34-,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 636.83 g/mol, XLogP of 6.49, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157260917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).