(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C38H47N5O8 — CID 70792717

IUPAC(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C[C@H](Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H47N5O8/c1-23(34(45)46)20-26(42-37(49)51-38(2,3)4)21-24-15-17-25(18-16-24)41-33(44)32(14-9-19-40-35(39)47)43-36(48)50-22-31-29-12-7-5-10-27(29)28-11-6-8-13-30(28)31/h5-8,10-13,15-18,23,26,31-32H,9,14,19-22H2,1-4H3,(H,41,44)(H,42,49)(H,43,48)(H,45,46)(H3,39,40,47)/t23?,26-,32+/m1/s1
InChIKeyZBCXFCZMSDTXDP-IPLZTGAQSA-N
MW701.82 g/mol
LogP5.53
Rot. Bonds15

About (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 70792717) has the molecular formula C38H47N5O8 and a molecular weight of 701.82 g/mol. Its IUPAC name is (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID70792717
Molecular FormulaC38H47N5O8
Molecular Weight701.82 g/mol
Exact Mass701.34
IUPAC Name(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C[C@H](Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H47N5O8/c1-23(34(45)46)20-26(42-37(49)51-38(2,3)4)21-24-15-17-25(18-16-24)41-33(44)32(14-9-19-40-35(39)47)43-36(48)50-22-31-29-12-7-5-10-27(29)28-11-6-8-13-30(28)31/h5-8,10-13,15-18,23,26,31-32H,9,14,19-22H2,1-4H3,(H,41,44)(H,42,49)(H,43,48)(H,45,46)(H3,39,40,47)/t23?,26-,32+/m1/s1
InChIKeyZBCXFCZMSDTXDP-IPLZTGAQSA-N
XLogP5.53
TPSA198.18 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.82
LogP ≤ 55.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid
CID 118431285
(2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171639994
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
CID 170591251
tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate
CID 59365052
ethane;(2R)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91238518
2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175503031
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 122216774

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 70792717) is (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C[C@H](Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is ZBCXFCZMSDTXDP-IPLZTGAQSA-N. The full InChI is InChI=1S/C38H47N5O8/c1-23(34(45)46)20-26(42-37(49)51-38(2,3)4)21-24-15-17-25(18-16-24)41-33(44)32(14-9-19-40-35(39)47)43-36(48)50-22-31-29-12-7-5-10-27(29)28-11-6-8-13-30(28)31/h5-8,10-13,15-18,23,26,31-32H,9,14,19-22H2,1-4H3,(H,41,44)(H,42,49)(H,43,48)(H,45,46)(H3,39,40,47)/t23?,26-,32+/m1/s1.
What are the key properties of (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 701.82 g/mol, XLogP of 5.53, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 70792717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).