methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate

C38H56N4O7 — CID 70407677

IUPACmethyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
SMILESCC[C@H](C)[C@H](NC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)CC(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)OC
InChIInChI=1S/C38H56N4O7/c1-8-24(6)36(37(46)40-32(18-23(4)5)33(43)20-35(45)48-7)42-34(44)19-31(30(39)17-22(2)3)41-38(47)49-21-29-27-15-11-9-13-25(27)26-14-10-12-16-28(26)29/h9-16,22-24,29-33,36,43H,8,17-21,39H2,1-7H3,(H,40,46)(H,41,47)(H,42,44)/t24-,30?,31?,32?,33-,36-/m0/s1
InChIKeyUQPCCYPSUMJEKQ-HYFZBKIQSA-N
MW680.89 g/mol
LogP4.64
Rot. Bonds18

About methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate

methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate (PubChem CID 70407677) has the molecular formula C38H56N4O7 and a molecular weight of 680.89 g/mol. Its IUPAC name is methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
PubChem CID70407677
Molecular FormulaC38H56N4O7
Molecular Weight680.89 g/mol
Exact Mass680.41
IUPAC Namemethyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
SMILESCC[C@H](C)[C@H](NC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)CC(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)OC
InChIInChI=1S/C38H56N4O7/c1-8-24(6)36(37(46)40-32(18-23(4)5)33(43)20-35(45)48-7)42-34(44)19-31(30(39)17-22(2)3)41-38(47)49-21-29-27-15-11-9-13-25(27)26-14-10-12-16-28(26)29/h9-16,22-24,29-33,36,43H,8,17-21,39H2,1-7H3,(H,40,46)(H,41,47)(H,42,44)/t24-,30?,31?,32?,33-,36-/m0/s1
InChIKeyUQPCCYPSUMJEKQ-HYFZBKIQSA-N
XLogP4.64
TPSA169.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.89
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate with MolForge

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Related Compounds

tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate
CID 75365719
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
[(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
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
(3R)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]pentanoic acid
CID 165499514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid
CID 67598558
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-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175835726
[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 171600883

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate?
The IUPAC name of methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate (CID 70407677) is methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate.
What is the SMILES notation for methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate?
The canonical SMILES for methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate is CC[C@H](C)[C@H](NC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)CC(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)OC.
What is the InChIKey of methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate?
The InChIKey is UQPCCYPSUMJEKQ-HYFZBKIQSA-N. The full InChI is InChI=1S/C38H56N4O7/c1-8-24(6)36(37(46)40-32(18-23(4)5)33(43)20-35(45)48-7)42-34(44)19-31(30(39)17-22(2)3)41-38(47)49-21-29-27-15-11-9-13-25(27)26-14-10-12-16-28(26)29/h9-16,22-24,29-33,36,43H,8,17-21,39H2,1-7H3,(H,40,46)(H,41,47)(H,42,44)/t24-,30?,31?,32?,33-,36-/m0/s1.
What are the key properties of methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate?
methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate has a molecular weight of 680.89 g/mol, XLogP of 4.64, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[[(2S,3S)-2-[[4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate is sourced from PubChem (CID 70407677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).