butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate

C26H37N3O6 — CID 22216507

IUPACbutyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCCCOC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCCC
InChIInChI=1S/C26H37N3O6/c1-4-6-14-34-24(31)13-12-22(28-18(3)30)25(32)29-23(26(33)35-15-7-5-2)16-19-17-27-21-11-9-8-10-20(19)21/h8-11,17,22-23,27H,4-7,12-16H2,1-3H3,(H,28,30)(H,29,32)/t22-,23-/m0/s1
InChIKeyBPWNPLDLSUOTRF-GOTSBHOMSA-N
MW487.60 g/mol
LogP3.17
Rot. Bonds15

About butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate

butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 22216507) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebutyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID22216507
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Namebutyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCCCOC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCCC
InChIInChI=1S/C26H37N3O6/c1-4-6-14-34-24(31)13-12-22(28-18(3)30)25(32)29-23(26(33)35-15-7-5-2)16-19-17-27-21-11-9-8-10-20(19)21/h8-11,17,22-23,27H,4-7,12-16H2,1-3H3,(H,28,30)(H,29,32)/t22-,23-/m0/s1
InChIKeyBPWNPLDLSUOTRF-GOTSBHOMSA-N
XLogP3.17
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849696
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide
CID 71348064
2-acetamido-N-[1-[[1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
CID 135333021
5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate
CID 154681593
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate
CID 5244631
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175884599
dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate
CID 167000157

Frequently Asked Questions

What is the IUPAC name of butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 22216507) is butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate is CCCCOC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCCC.
What is the InChIKey of butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is BPWNPLDLSUOTRF-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-4-6-14-34-24(31)13-12-22(28-18(3)30)25(32)29-23(26(33)35-15-7-5-2)16-19-17-27-21-11-9-8-10-20(19)21/h8-11,17,22-23,27H,4-7,12-16H2,1-3H3,(H,28,30)(H,29,32)/t22-,23-/m0/s1.
What are the key properties of butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate?
butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 487.60 g/mol, XLogP of 3.17, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 22216507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).