CID 59439618

C26H39N5O5 — CID 59439618

IUPAC—
SMILES[CH]NCCCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIInChI=1S/C26H39N5O5/c1-18(2)14-19(16-24(32)31-35)25(33)30-23(15-20-17-29-22-9-5-4-8-21(20)22)26(34)28-11-7-13-36-12-6-10-27-3/h3-5,8-9,17-19,23,27,29,35H,6-7,10-16H2,1-2H3,(H,28,34)(H,30,33)(H,31,32)/t19-,23?/m1/s1
InChIKeyGCGCMOZKKOPOFQ-HWYAHNCWSA-N
MW501.63 g/mol
LogP1.92
Rot. Bonds17

About CID 59439618

CID 59439618 (PubChem CID 59439618) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol.

Molecular Properties

Compound NameCID 59439618
PubChem CID59439618
Molecular FormulaC26H39N5O5
Molecular Weight501.63 g/mol
Exact Mass501.30
IUPAC Name—
SMILES[CH]NCCCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIInChI=1S/C26H39N5O5/c1-18(2)14-19(16-24(32)31-35)25(33)30-23(15-20-17-29-22-9-5-4-8-21(20)22)26(34)28-11-7-13-36-12-6-10-27-3/h3-5,8-9,17-19,23,27,29,35H,6-7,10-16H2,1-2H3,(H,28,34)(H,30,33)(H,31,32)/t19-,23?/m1/s1
InChIKeyGCGCMOZKKOPOFQ-HWYAHNCWSA-N
XLogP1.92
TPSA144.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854880
benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate
CID 58731562
(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 10694604
(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide
CID 59841710
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate
CID 10505330
methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate
CID 10647658
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11607702
(2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide
CID 160832048
[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
CID 70184861

Frequently Asked Questions

What is the IUPAC name of CID 59439618?
The IUPAC name of CID 59439618 (CID 59439618) is not available.
What is the SMILES notation for CID 59439618?
The canonical SMILES for CID 59439618 is [CH]NCCCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C.
What is the InChIKey of CID 59439618?
The InChIKey is GCGCMOZKKOPOFQ-HWYAHNCWSA-N. The full InChI is InChI=1S/C26H39N5O5/c1-18(2)14-19(16-24(32)31-35)25(33)30-23(15-20-17-29-22-9-5-4-8-21(20)22)26(34)28-11-7-13-36-12-6-10-27-3/h3-5,8-9,17-19,23,27,29,35H,6-7,10-16H2,1-2H3,(H,28,34)(H,30,33)(H,31,32)/t19-,23?/m1/s1.
What are the key properties of CID 59439618?
CID 59439618 has a molecular weight of 501.63 g/mol, XLogP of 1.92, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59439618 is sourced from PubChem (CID 59439618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).