N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide

C34H44N6O5 — CID 5311129

IUPACN-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
SMILESC[C@H](NC(=O)CNC(=O)C1CCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C
InChIInChI=1S/C34H44N6O5/c1-22(37-30(41)21-36-32(43)24-14-8-5-9-15-24)31(42)38-28(19-25-20-35-27-17-11-10-16-26(25)27)33(44)39-29(34(45)40(2)3)18-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,20,22,24,28-29,35H,5,8-9,14-15,18-19,21H2,1-3H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t22-,28+,29-/m0/s1
InChIKeyIBHXDZADSPABSD-GJDOKZOISA-N
MW616.76 g/mol
LogP2.21
Rot. Bonds13

About N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide

N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide (PubChem CID 5311129) has the molecular formula C34H44N6O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
PubChem CID5311129
Molecular FormulaC34H44N6O5
Molecular Weight616.76 g/mol
Exact Mass616.34
IUPAC NameN-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
SMILESC[C@H](NC(=O)CNC(=O)C1CCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C
InChIInChI=1S/C34H44N6O5/c1-22(37-30(41)21-36-32(43)24-14-8-5-9-15-24)31(42)38-28(19-25-20-35-27-17-11-10-16-26(25)27)33(44)39-29(34(45)40(2)3)18-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,20,22,24,28-29,35H,5,8-9,14-15,18-19,21H2,1-3H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t22-,28+,29-/m0/s1
InChIKeyIBHXDZADSPABSD-GJDOKZOISA-N
XLogP2.21
TPSA152.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide (CID 5311129) is N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide is C[C@H](NC(=O)CNC(=O)C1CCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C.
What is the InChIKey of N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide?
The InChIKey is IBHXDZADSPABSD-GJDOKZOISA-N. The full InChI is InChI=1S/C34H44N6O5/c1-22(37-30(41)21-36-32(43)24-14-8-5-9-15-24)31(42)38-28(19-25-20-35-27-17-11-10-16-26(25)27)33(44)39-29(34(45)40(2)3)18-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,20,22,24,28-29,35H,5,8-9,14-15,18-19,21H2,1-3H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t22-,28+,29-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide?
N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide has a molecular weight of 616.76 g/mol, XLogP of 2.21, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide is sourced from PubChem (CID 5311129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).