methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate

C29H43N5O7 — CID 42609896

IUPACmethyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cn1cc(C[C@H](N)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)OC)c2ccccc21
InChIInChI=1S/C29H43N5O7/c1-17(2)11-22(28(38)40-5)32-25(35)14-31-27(37)21(30)13-19-15-34(24-10-8-7-9-20(19)24)16-26(36)33-23(12-18(3)4)29(39)41-6/h7-10,15,17-18,21-23H,11-14,16,30H2,1-6H3,(H,31,37)(H,32,35)(H,33,36)/t21-,22+,23-/m0/s1
InChIKeySEJHYPUCDPXWNM-ZRBLBEILSA-N
MW573.69 g/mol
LogP1.04
Rot. Bonds15

About methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate

methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate (PubChem CID 42609896) has the molecular formula C29H43N5O7 and a molecular weight of 573.69 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate
PubChem CID42609896
Molecular FormulaC29H43N5O7
Molecular Weight573.69 g/mol
Exact Mass573.32
IUPAC Namemethyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cn1cc(C[C@H](N)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)OC)c2ccccc21
InChIInChI=1S/C29H43N5O7/c1-17(2)11-22(28(38)40-5)32-25(35)14-31-27(37)21(30)13-19-15-34(24-10-8-7-9-20(19)24)16-26(36)33-23(12-18(3)4)29(39)41-6/h7-10,15,17-18,21-23H,11-14,16,30H2,1-6H3,(H,31,37)(H,32,35)(H,33,36)/t21-,22+,23-/m0/s1
InChIKeySEJHYPUCDPXWNM-ZRBLBEILSA-N
XLogP1.04
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 25197695
methyl 2-[3-(2-aminopropyl)indol-1-yl]acetate
CID 170891361
methyl 2-[[(2S)-2-amino-3-[1-(deuteriomethyl)indol-3-yl]propanoyl]amino]acetate
CID 140870989
(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-aminopropanoyl]indol-3-yl]propanoyl]amino]-4-methylpentanoic acid
CID 56989403
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19945191
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
methyl 4-methyl-2-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]pentanoate
CID 78812383
methyl 4-methyl-2-[(1-methylindol-3-yl)methylamino]pentanoate
CID 65067382
methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate
CID 86888586
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]-4-methylpentanoate
CID 51162400
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705435
(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid
CID 57094442

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate (CID 42609896) is methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Cn1cc(C[C@H](N)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)OC)c2ccccc21.
What is the InChIKey of methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate?
The InChIKey is SEJHYPUCDPXWNM-ZRBLBEILSA-N. The full InChI is InChI=1S/C29H43N5O7/c1-17(2)11-22(28(38)40-5)32-25(35)14-31-27(37)21(30)13-19-15-34(24-10-8-7-9-20(19)24)16-26(36)33-23(12-18(3)4)29(39)41-6/h7-10,15,17-18,21-23H,11-14,16,30H2,1-6H3,(H,31,37)(H,32,35)(H,33,36)/t21-,22+,23-/m0/s1.
What are the key properties of methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate has a molecular weight of 573.69 g/mol, XLogP of 1.04, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[[(2S)-2-amino-3-[1-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-3-yl]propanoyl]amino]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 42609896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).