tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate

C38H45N3O6 — CID 91078487

IUPACtert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate
SMILESCC(C)CCC(=O)N(NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC=Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H45N3O6/c1-26(2)22-23-35(43)41(33(36(44)47-38(3,4)5)21-13-16-27-14-7-6-8-15-27)40-34(42)24-39-37(45)46-25-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32/h6-20,26,32-33H,21-25H2,1-5H3,(H,39,45)(H,40,42)/t33-/m0/s1
InChIKeyDZUZYHXGXLRDEC-XIFFEERXSA-N
MW639.79 g/mol
LogP6.63
Rot. Bonds12

About tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate

tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate (PubChem CID 91078487) has the molecular formula C38H45N3O6 and a molecular weight of 639.79 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate
PubChem CID91078487
Molecular FormulaC38H45N3O6
Molecular Weight639.79 g/mol
Exact Mass639.33
IUPAC Nametert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate
SMILESCC(C)CCC(=O)N(NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC=Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H45N3O6/c1-26(2)22-23-35(43)41(33(36(44)47-38(3,4)5)21-13-16-27-14-7-6-8-15-27)40-34(42)24-39-37(45)46-25-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32/h6-20,26,32-33H,21-25H2,1-5H3,(H,39,45)(H,40,42)/t33-/m0/s1
InChIKeyDZUZYHXGXLRDEC-XIFFEERXSA-N
XLogP6.63
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]phenyl]-2-methylpropanoic acid
CID 169470392
9H-fluoren-9-ylmethyl N-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enyl]carbamate
CID 169470124
tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate
CID 70970158
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid
CID 53398005
tert-butyl 2-[(9H-fluoren-9-ylmethoxycarbonylamino)-(2-methylpropyl)amino]acetate
CID 101025397
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate
CID 139577018
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate
CID 71489840
9H-fluoren-9-ylmethyl N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169470711
1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate
CID 165053014
ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423902

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate?
The IUPAC name of tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate (CID 91078487) is tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate?
The canonical SMILES for tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate is CC(C)CCC(=O)N(NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC=Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate?
The InChIKey is DZUZYHXGXLRDEC-XIFFEERXSA-N. The full InChI is InChI=1S/C38H45N3O6/c1-26(2)22-23-35(43)41(33(36(44)47-38(3,4)5)21-13-16-27-14-7-6-8-15-27)40-34(42)24-39-37(45)46-25-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32/h6-20,26,32-33H,21-25H2,1-5H3,(H,39,45)(H,40,42)/t33-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate?
tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate has a molecular weight of 639.79 g/mol, XLogP of 6.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate is sourced from PubChem (CID 91078487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).