[(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid

C40H45N3O6 — CID 68794126

IUPAC[(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC[C@H](C)[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H45N3O6/c1-3-26(2)37(43-39(46)47)38(45)41-29(22-27-14-6-4-7-15-27)24-36(44)35(23-28-16-8-5-9-17-28)42-40(48)49-25-34-32-20-12-10-18-30(32)31-19-11-13-21-33(31)34/h4-21,26,29,34-37,43-44H,3,22-25H2,1-2H3,(H,41,45)(H,42,48)(H,46,47)/t26-,29-,35-,36-,37-/m0/s1
InChIKeyXAONCMYSRNRVGO-JPEJJNMQSA-N
MW663.82 g/mol
LogP6.30
Rot. Bonds15

About [(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid

[(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 68794126) has the molecular formula C40H45N3O6 and a molecular weight of 663.82 g/mol. Its IUPAC name is [(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID68794126
Molecular FormulaC40H45N3O6
Molecular Weight663.82 g/mol
Exact Mass663.33
IUPAC Name[(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC[C@H](C)[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H45N3O6/c1-3-26(2)37(43-39(46)47)38(45)41-29(22-27-14-6-4-7-15-27)24-36(44)35(23-28-16-8-5-9-17-28)42-40(48)49-25-34-32-20-12-10-18-30(32)31-19-11-13-21-33(31)34/h4-21,26,29,34-37,43-44H,3,22-25H2,1-2H3,(H,41,45)(H,42,48)(H,46,47)/t26-,29-,35-,36-,37-/m0/s1
InChIKeyXAONCMYSRNRVGO-JPEJJNMQSA-N
XLogP6.30
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze [(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86726165
[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 171600883
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131727879
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid
CID 175108731
(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid
CID 118431285
(2S,3R)-2-acetamido-N-[(2S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 25096867
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
(2R)-2-[[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 138911357
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 67406655

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid (CID 68794126) is [(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid is CC[C@H](C)[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is XAONCMYSRNRVGO-JPEJJNMQSA-N. The full InChI is InChI=1S/C40H45N3O6/c1-3-26(2)37(43-39(46)47)38(45)41-29(22-27-14-6-4-7-15-27)24-36(44)35(23-28-16-8-5-9-17-28)42-40(48)49-25-34-32-20-12-10-18-30(32)31-19-11-13-21-33(31)34/h4-21,26,29,34-37,43-44H,3,22-25H2,1-2H3,(H,41,45)(H,42,48)(H,46,47)/t26-,29-,35-,36-,37-/m0/s1.
What are the key properties of [(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?
[(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 663.82 g/mol, XLogP of 6.30, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 68794126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).