propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate

C35H45N7O8 — CID 137034083

IUPACpropan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C35H45N7O8/c1-20(2)30(42-35(48)49-19-27-25-12-7-5-10-23(25)24-11-6-8-13-26(24)27)32(45)40-28(14-9-17-38-34(36)47)31(44)41-29(33(46)50-21(3)4)16-15-22(43)18-39-37/h5-8,10-13,18,20-21,27-30H,9,14-17,19H2,1-4H3,(H,40,45)(H,41,44)(H,42,48)(H3,36,38,47)/t28-,29-,30-/m0/s1
InChIKeyMFSQWJVBHRNRQE-DTXPUJKBSA-N
MW691.79 g/mol
LogP2.57
Rot. Bonds18

About propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate

propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate (PubChem CID 137034083) has the molecular formula C35H45N7O8 and a molecular weight of 691.79 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate
PubChem CID137034083
Molecular FormulaC35H45N7O8
Molecular Weight691.79 g/mol
Exact Mass691.33
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C35H45N7O8/c1-20(2)30(42-35(48)49-19-27-25-12-7-5-10-23(25)24-11-6-8-13-26(24)27)32(45)40-28(14-9-17-38-34(36)47)31(44)41-29(33(46)50-21(3)4)16-15-22(43)18-39-37/h5-8,10-13,18,20-21,27-30H,9,14-17,19H2,1-4H3,(H,40,45)(H,41,44)(H,42,48)(H3,36,38,47)/t28-,29-,30-/m0/s1
InChIKeyMFSQWJVBHRNRQE-DTXPUJKBSA-N
XLogP2.57
TPSA231.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.79
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175994966
propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
CID 171550220
prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 166076154
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate
CID 169013557
9H-fluoren-9-ylmethyl N-[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
CID 155321616
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
ethyl 6-diazo-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-4-methylpentyl]amino]-4-methylpentanoyl]amino]-5-oxohexanoate
CID 153440057
propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate
CID 157143597
propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 138524467
prop-2-enyl N-[(5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 155783827
tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate
CID 170915432

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate (CID 137034083) is propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate?
The InChIKey is MFSQWJVBHRNRQE-DTXPUJKBSA-N. The full InChI is InChI=1S/C35H45N7O8/c1-20(2)30(42-35(48)49-19-27-25-12-7-5-10-23(25)24-11-6-8-13-26(24)27)32(45)40-28(14-9-17-38-34(36)47)31(44)41-29(33(46)50-21(3)4)16-15-22(43)18-39-37/h5-8,10-13,18,20-21,27-30H,9,14-17,19H2,1-4H3,(H,40,45)(H,41,44)(H,42,48)(H3,36,38,47)/t28-,29-,30-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate?
propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate has a molecular weight of 691.79 g/mol, XLogP of 2.57, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate is sourced from PubChem (CID 137034083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).