methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate

C29H41FN4O10 — CID 145210966

IUPACmethyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC(=O)CF
InChIInChI=1S/C29H41FN4O10/c1-18(2)14-23(34-29(41)44-17-19-8-6-5-7-9-19)28(40)33-22(11-13-25(37)43-4)27(39)32-21(10-12-24(36)42-3)26(38)31-16-20(35)15-30/h5-9,18,21-23H,10-17H2,1-4H3,(H,31,38)(H,32,39)(H,33,40)(H,34,41)/t21-,22-,23-/m0/s1
InChIKeyIQYNVKPBNIJIFG-VABKMULXSA-N
MW624.66 g/mol
LogP0.86
Rot. Bonds19

About methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate

methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate (PubChem CID 145210966) has the molecular formula C29H41FN4O10 and a molecular weight of 624.66 g/mol. Its IUPAC name is methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
PubChem CID145210966
Molecular FormulaC29H41FN4O10
Molecular Weight624.66 g/mol
Exact Mass624.28
IUPAC Namemethyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC(=O)CF
InChIInChI=1S/C29H41FN4O10/c1-18(2)14-23(34-29(41)44-17-19-8-6-5-7-9-19)28(40)33-22(11-13-25(37)43-4)27(39)32-21(10-12-24(36)42-3)26(38)31-16-20(35)15-30/h5-9,18,21-23H,10-17H2,1-4H3,(H,31,38)(H,32,39)(H,33,40)(H,34,41)/t21-,22-,23-/m0/s1
InChIKeyIQYNVKPBNIJIFG-VABKMULXSA-N
XLogP0.86
TPSA195.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.66
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate 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

ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 155550140
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 89202036
benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 20586063
benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate
CID 54468361

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate?
The IUPAC name of methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate (CID 145210966) is methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate is COC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC(=O)CF.
What is the InChIKey of methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate?
The InChIKey is IQYNVKPBNIJIFG-VABKMULXSA-N. The full InChI is InChI=1S/C29H41FN4O10/c1-18(2)14-23(34-29(41)44-17-19-8-6-5-7-9-19)28(40)33-22(11-13-25(37)43-4)27(39)32-21(10-12-24(36)42-3)26(38)31-16-20(35)15-30/h5-9,18,21-23H,10-17H2,1-4H3,(H,31,38)(H,32,39)(H,33,40)(H,34,41)/t21-,22-,23-/m0/s1.
What are the key properties of methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate?
methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate has a molecular weight of 624.66 g/mol, XLogP of 0.86, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 145210966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).