N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

C62H84N10O12 — CID 154974187

IUPACN-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
SMILESCC(NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccc2ccn(C3CCCC3CC(NC(=O)C(Cc3ccc4[nH]ccc4c3)NC(=O)C(C)NC(=O)CN3CCOCC3)C(=O)C3(C)CO3)c2c1)C(=O)NC(CC1CCCC1)C(=O)C1(C)CO1
InChIInChI=1S/C62H84N10O12/c1-38(64-53(73)34-70-20-24-81-25-21-70)57(77)68-49(30-41-13-15-46-44(28-41)16-18-63-46)60(80)67-48(56(76)62(4)37-84-62)33-45-10-7-11-51(45)72-19-17-43-14-12-42(32-52(43)72)31-50(69-58(78)39(2)65-54(74)35-71-22-26-82-27-23-71)59(79)66-47(29-40-8-5-6-9-40)55(75)61(3)36-83-61/h12-19,28,32,38-40,45,47-51,63H,5-11,20-27,29-31,33-37H2,1-4H3,(H,64,73)(H,65,74)(H,66,79)(H,67,80)(H,68,77)(H,69,78)
InChIKeyZSTIRHVQPNLSET-UHFFFAOYSA-N
MW1161.41 g/mol
LogP2.55
Rot. Bonds27

About N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide

N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (PubChem CID 154974187) has the molecular formula C62H84N10O12 and a molecular weight of 1161.41 g/mol. Its IUPAC name is N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide.

Molecular Properties

Compound NameN-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
PubChem CID154974187
Molecular FormulaC62H84N10O12
Molecular Weight1161.41 g/mol
Exact Mass1160.63
IUPAC NameN-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
SMILESCC(NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccc2ccn(C3CCCC3CC(NC(=O)C(Cc3ccc4[nH]ccc4c3)NC(=O)C(C)NC(=O)CN3CCOCC3)C(=O)C3(C)CO3)c2c1)C(=O)NC(CC1CCCC1)C(=O)C1(C)CO1
InChIInChI=1S/C62H84N10O12/c1-38(64-53(73)34-70-20-24-81-25-21-70)57(77)68-49(30-41-13-15-46-44(28-41)16-18-63-46)60(80)67-48(56(76)62(4)37-84-62)33-45-10-7-11-51(45)72-19-17-43-14-12-42(32-52(43)72)31-50(69-58(78)39(2)65-54(74)35-71-22-26-82-27-23-71)59(79)66-47(29-40-8-5-6-9-40)55(75)61(3)36-83-61/h12-19,28,32,38-40,45,47-51,63H,5-11,20-27,29-31,33-37H2,1-4H3,(H,64,73)(H,65,74)(H,66,79)(H,67,80)(H,68,77)(H,69,78)
InChIKeyZSTIRHVQPNLSET-UHFFFAOYSA-N
XLogP2.55
TPSA279.46 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.41
LogP ≤ 52.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide with MolForge

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Related Compounds

N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
CID 86296337
(2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 155547121
(3S)-3-(cyclopentylmethyl)-2-(1H-indol-6-ylmethyl)-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide
CID 140659071
4-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]-3-oxopropyl]benzamide
CID 123968020
N-[2-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide;ethane;prop-1-ene
CID 144719331
(2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 176956052
N-[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(3-hydroxy-4-methylphenyl)-1-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]cyclopropane-1-carboxamide
CID 144719605
N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-(prop-2-enylamino)propanamide
CID 123713003
(2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[4-(hydroxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 176956032
[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 118691162
N-[3-(3,6-dihydro-2H-pyran-4-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
CID 86296919
(2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-4-(3,4-dimethoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]butanamide
CID 154974063

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?
The IUPAC name of N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide (CID 154974187) is N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide.
What is the SMILES notation for N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?
The canonical SMILES for N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide is CC(NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccc2ccn(C3CCCC3CC(NC(=O)C(Cc3ccc4[nH]ccc4c3)NC(=O)C(C)NC(=O)CN3CCOCC3)C(=O)C3(C)CO3)c2c1)C(=O)NC(CC1CCCC1)C(=O)C1(C)CO1.
What is the InChIKey of N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?
The InChIKey is ZSTIRHVQPNLSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H84N10O12/c1-38(64-53(73)34-70-20-24-81-25-21-70)57(77)68-49(30-41-13-15-46-44(28-41)16-18-63-46)60(80)67-48(56(76)62(4)37-84-62)33-45-10-7-11-51(45)72-19-17-43-14-12-42(32-52(43)72)31-50(69-58(78)39(2)65-54(74)35-71-22-26-82-27-23-71)59(79)66-47(29-40-8-5-6-9-40)55(75)61(3)36-83-61/h12-19,28,32,38-40,45,47-51,63H,5-11,20-27,29-31,33-37H2,1-4H3,(H,64,73)(H,65,74)(H,66,79)(H,67,80)(H,68,77)(H,69,78).
What are the key properties of N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide?
N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide has a molecular weight of 1161.41 g/mol, XLogP of 2.55, 27 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[6-[3-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]-3-oxopropyl]indol-1-yl]cyclopentyl]-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(1H-indol-5-yl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide is sourced from PubChem (CID 154974187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).