N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide

C62H95N15O15 — CID 88567728

IUPACN-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide
SMILESCNCC(=O)NC1CCC(CC2CCC(NC(=O)CC(=O)N3CCN(N4CCN(N5CCN(N6CCN(N7CCN(N8CCN(C(=O)CC(=O)C(=O)CC(=O)C(=O)CC(=O)C(=O)CC(=O)C(=O)CC(=O)C(=O)CC(C)=O)CC8)CC7)CC6)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C62H95N15O15/c1-44(78)35-49(79)50(80)37-51(81)52(82)38-53(83)54(84)39-55(85)56(86)40-57(87)58(88)41-61(91)66-11-15-68(16-12-66)70-19-23-72(24-20-70)74-27-31-76(32-28-74)77-33-29-75(30-34-77)73-25-21-71(22-26-73)69-17-13-67(14-18-69)62(92)42-59(89)64-47-7-3-45(4-8-47)36-46-5-9-48(10-6-46)65-60(90)43-63-2/h45-48,63H,3-43H2,1-2H3,(H,64,89)(H,65,90)
InChIKeyXBGZLRKLFKBKGI-UHFFFAOYSA-N
MW1290.53 g/mol
LogP-3.71
Rot. Bonds30

About N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide

N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide (PubChem CID 88567728) has the molecular formula C62H95N15O15 and a molecular weight of 1290.53 g/mol. Its IUPAC name is N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide
PubChem CID88567728
Molecular FormulaC62H95N15O15
Molecular Weight1290.53 g/mol
Exact Mass1289.71
IUPAC NameN-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide
SMILESCNCC(=O)NC1CCC(CC2CCC(NC(=O)CC(=O)N3CCN(N4CCN(N5CCN(N6CCN(N7CCN(N8CCN(C(=O)CC(=O)C(=O)CC(=O)C(=O)CC(=O)C(=O)CC(=O)C(=O)CC(=O)C(=O)CC(C)=O)CC8)CC7)CC6)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C62H95N15O15/c1-44(78)35-49(79)50(80)37-51(81)52(82)38-53(83)54(84)39-55(85)56(86)40-57(87)58(88)41-61(91)66-11-15-68(16-12-66)70-19-23-72(24-20-70)74-27-31-76(32-28-74)77-33-29-75(30-34-77)73-25-21-71(22-26-73)69-17-13-67(14-18-69)62(92)42-59(89)64-47-7-3-45(4-8-47)36-46-5-9-48(10-6-46)65-60(90)43-63-2/h45-48,63H,3-43H2,1-2H3,(H,64,89)(H,65,90)
InChIKeyXBGZLRKLFKBKGI-UHFFFAOYSA-N
XLogP-3.71
TPSA331.02 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.53
LogP ≤ 5-3.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide?
The IUPAC name of N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide (CID 88567728) is N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide?
The canonical SMILES for N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide is CNCC(=O)NC1CCC(CC2CCC(NC(=O)CC(=O)N3CCN(N4CCN(N5CCN(N6CCN(N7CCN(N8CCN(C(=O)CC(=O)C(=O)CC(=O)C(=O)CC(=O)C(=O)CC(=O)C(=O)CC(=O)C(=O)CC(C)=O)CC8)CC7)CC6)CC5)CC4)CC3)CC2)CC1.
What is the InChIKey of N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide?
The InChIKey is XBGZLRKLFKBKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H95N15O15/c1-44(78)35-49(79)50(80)37-51(81)52(82)38-53(83)54(84)39-55(85)56(86)40-57(87)58(88)41-61(91)66-11-15-68(16-12-66)70-19-23-72(24-20-70)74-27-31-76(32-28-74)77-33-29-75(30-34-77)73-25-21-71(22-26-73)69-17-13-67(14-18-69)62(92)42-59(89)64-47-7-3-45(4-8-47)36-46-5-9-48(10-6-46)65-60(90)43-63-2/h45-48,63H,3-43H2,1-2H3,(H,64,89)(H,65,90).
What are the key properties of N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide?
N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide has a molecular weight of 1290.53 g/mol, XLogP of -3.71, 30 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxo-3-[4-[4-[4-[4-[4-[4-(3,4,6,7,9,10,12,13,15,16,18-undecaoxononadecanoyl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]propanamide is sourced from PubChem (CID 88567728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).