benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate

C29H37N5O6 — CID 10816515

IUPACbenzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)OCc1ccccc1
InChIInChI=1S/C29H37N5O6/c1-19(2)14-21(16-26(35)34-39)27(36)33-25(15-22-17-32-24-11-7-6-10-23(22)24)28(37)30-12-13-31-29(38)40-18-20-8-4-3-5-9-20/h3-11,17,19,21,25,32,39H,12-16,18H2,1-2H3,(H,30,37)(H,31,38)(H,33,36)(H,34,35)/t21-,25+/m1/s1
InChIKeyFFEXFXFAIZBMGO-BWKNWUBXSA-N
MW551.64 g/mol
LogP2.80
Rot. Bonds14

About benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate

benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate (PubChem CID 10816515) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate
PubChem CID10816515
Molecular FormulaC29H37N5O6
Molecular Weight551.64 g/mol
Exact Mass551.27
IUPAC Namebenzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)OCc1ccccc1
InChIInChI=1S/C29H37N5O6/c1-19(2)14-21(16-26(35)34-39)27(36)33-25(15-22-17-32-24-11-7-6-10-23(22)24)28(37)30-12-13-31-29(38)40-18-20-8-4-3-5-9-20/h3-11,17,19,21,25,32,39H,12-16,18H2,1-2H3,(H,30,37)(H,31,38)(H,33,36)(H,34,35)/t21-,25+/m1/s1
InChIKeyFFEXFXFAIZBMGO-BWKNWUBXSA-N
XLogP2.80
TPSA161.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 52.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate (CID 10816515) is benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate is CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate?
The InChIKey is FFEXFXFAIZBMGO-BWKNWUBXSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-19(2)14-21(16-26(35)34-39)27(36)33-25(15-22-17-32-24-11-7-6-10-23(22)24)28(37)30-12-13-31-29(38)40-18-20-8-4-3-5-9-20/h3-11,17,19,21,25,32,39H,12-16,18H2,1-2H3,(H,30,37)(H,31,38)(H,33,36)(H,34,35)/t21-,25+/m1/s1.
What are the key properties of benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate?
benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate has a molecular weight of 551.64 g/mol, XLogP of 2.80, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 10816515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).