(2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid

C31H39N3O5 — CID 161001822

IUPAC(2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid
SMILESC=CCCC[C@](C)(NC(=O)[C@H](CCCNC(=C)N)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C31H39N3O5/c1-4-5-10-17-31(3,30(37)38)34-29(36)22(12-11-18-33-21(2)32)19-28(35)39-20-27-25-15-8-6-13-23(25)24-14-7-9-16-26(24)27/h4,6-9,13-16,22,27,33H,1-2,5,10-12,17-20,32H2,3H3,(H,34,36)(H,37,38)/t22-,31+/m1/s1
InChIKeyCLISMZOIFLWDQI-UVDDSOTQSA-N
MW533.67 g/mol
LogP4.46
Rot. Bonds16

About (2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid

(2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid (PubChem CID 161001822) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is (2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid
PubChem CID161001822
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Name(2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid
SMILESC=CCCC[C@](C)(NC(=O)[C@H](CCCNC(=C)N)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C31H39N3O5/c1-4-5-10-17-31(3,30(37)38)34-29(36)22(12-11-18-33-21(2)32)19-28(35)39-20-27-25-15-8-6-13-23(25)24-14-7-9-16-26(24)27/h4,6-9,13-16,22,27,33H,1-2,5,10-12,17-20,32H2,3H3,(H,34,36)(H,37,38)/t22-,31+/m1/s1
InChIKeyCLISMZOIFLWDQI-UVDDSOTQSA-N
XLogP4.46
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylnon-8-enoic acid
CID 118797122
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid
CID 122418787
2-(9H-fluoren-9-ylmethoxymethylamino)-2-methyldec-9-enoic acid
CID 123135970
9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate
CID 158622214
9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate
CID 161445836
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride
CID 160715436
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid
CID 86280418
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid
CID 118422935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid?
The IUPAC name of (2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid (CID 161001822) is (2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid?
The canonical SMILES for (2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid is C=CCCC[C@](C)(NC(=O)[C@H](CCCNC(=C)N)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid?
The InChIKey is CLISMZOIFLWDQI-UVDDSOTQSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-4-5-10-17-31(3,30(37)38)34-29(36)22(12-11-18-33-21(2)32)19-28(35)39-20-27-25-15-8-6-13-23(25)24-14-7-9-16-26(24)27/h4,6-9,13-16,22,27,33H,1-2,5,10-12,17-20,32H2,3H3,(H,34,36)(H,37,38)/t22-,31+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid?
(2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid has a molecular weight of 533.67 g/mol, XLogP of 4.46, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid is sourced from PubChem (CID 161001822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).