(2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide

C54H89N5O3 — CID 135219671

IUPAC(2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide
SMILESNC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1CCC(C2CCCCCCCCCCCCC2)CC1)C(=O)CC1CCC(C2CCCCCCCCCC2)C1
InChIInChI=1S/C54H89N5O3/c55-54(62)56-36-22-29-50(52(60)38-41-30-31-45(37-41)43-25-18-14-10-6-7-11-15-19-26-43)59-53(61)51(39-46-40-57-49-28-21-20-27-48(46)49)58-47-34-32-44(33-35-47)42-23-16-12-8-4-2-1-3-5-9-13-17-24-42/h20-21,27-28,40-45,47,50-51,57-58H,1-19,22-26,29-39H2,(H,59,61)(H3,55,56,62)/t41?,44?,45?,47?,50-,51-/m0/s1
InChIKeyAVZBVUFBUQKONJ-USKIJDDTSA-N
MW856.34 g/mol
LogP12.77
Rot. Bonds15

About (2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide

(2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide (PubChem CID 135219671) has the molecular formula C54H89N5O3 and a molecular weight of 856.34 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide
PubChem CID135219671
Molecular FormulaC54H89N5O3
Molecular Weight856.34 g/mol
Exact Mass855.70
IUPAC Name(2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide
SMILESNC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1CCC(C2CCCCCCCCCCCCC2)CC1)C(=O)CC1CCC(C2CCCCCCCCCC2)C1
InChIInChI=1S/C54H89N5O3/c55-54(62)56-36-22-29-50(52(60)38-41-30-31-45(37-41)43-25-18-14-10-6-7-11-15-19-26-43)59-53(61)51(39-46-40-57-49-28-21-20-27-48(46)49)58-47-34-32-44(33-35-47)42-23-16-12-8-4-2-1-3-5-9-13-17-24-42/h20-21,27-28,40-45,47,50-51,57-58H,1-19,22-26,29-39H2,(H,59,61)(H3,55,56,62)/t41?,44?,45?,47?,50-,51-/m0/s1
InChIKeyAVZBVUFBUQKONJ-USKIJDDTSA-N
XLogP12.77
TPSA129.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.34
LogP ≤ 512.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide with MolForge

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Related Compounds

(2R)-N-[(3R)-6-(carbamoylamino)-1-(3-cyclotridecylcyclopentyl)-2-oxohexan-3-yl]-2-(4-cycloundecylanilino)-3-(1H-indol-3-yl)propanamide
CID 146534277
(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioic S-acid
CID 167040160
(2S)-2-(cyclopentylamino)-3-(1H-indol-3-yl)propanamide
CID 91153843
S-methyl (2S)-5-(carbamoylamino)-2-[[(2R)-3-(1H-indol-3-yl)-2-(propan-2-ylamino)propanoyl]amino]pentanethioate
CID 146533423
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
(2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide
CID 160832048
(2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide
CID 166680679
(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid
CID 146018349
(2S)-2-(carbamoylamino)-N-[(1R)-1-cyclopropylethyl]-3-(1H-indol-3-yl)propanamide
CID 33044135
2-(carbamoylamino)-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide
CID 71902105
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10483341
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide (CID 135219671) is (2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide is NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1CCC(C2CCCCCCCCCCCCC2)CC1)C(=O)CC1CCC(C2CCCCCCCCCC2)C1.
What is the InChIKey of (2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide?
The InChIKey is AVZBVUFBUQKONJ-USKIJDDTSA-N. The full InChI is InChI=1S/C54H89N5O3/c55-54(62)56-36-22-29-50(52(60)38-41-30-31-45(37-41)43-25-18-14-10-6-7-11-15-19-26-43)59-53(61)51(39-46-40-57-49-28-21-20-27-48(46)49)58-47-34-32-44(33-35-47)42-23-16-12-8-4-2-1-3-5-9-13-17-24-42/h20-21,27-28,40-45,47,50-51,57-58H,1-19,22-26,29-39H2,(H,59,61)(H3,55,56,62)/t41?,44?,45?,47?,50-,51-/m0/s1.
What are the key properties of (2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide?
(2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide has a molecular weight of 856.34 g/mol, XLogP of 12.77, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-6-(carbamoylamino)-1-(3-cycloundecylcyclopentyl)-2-oxohexan-3-yl]-2-[(4-cyclotetradecylcyclohexyl)amino]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 135219671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).