N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide

C30H53N13O10 — CID 170128997

IUPACN-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide
SMILESCCC(=O)NC(C)C(=O)NC1CNC(=O)C(C(C)C)NC(=O)CNC(=O)C(CN)NC(=O)C(C/N=C(\C)N)NC(=O)C(CN)NC(=O)C(CO)NC1=O
InChIInChI=1S/C30H53N13O10/c1-6-21(45)37-14(4)24(47)40-19-10-35-30(53)23(13(2)3)43-22(46)11-36-25(48)16(7-31)38-27(50)18(9-34-15(5)33)41-26(49)17(8-32)39-29(52)20(12-44)42-28(19)51/h13-14,16-20,23,44H,6-12,31-32H2,1-5H3,(H2,33,34)(H,35,53)(H,36,48)(H,37,45)(H,38,50)(H,39,52)(H,40,47)(H,41,49)(H,42,51)(H,43,46)
InChIKeyCPSVWERGXSOTEJ-UHFFFAOYSA-N
MW755.83 g/mol
LogP-8.00
Rot. Bonds10

About N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide

N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide (PubChem CID 170128997) has the molecular formula C30H53N13O10 and a molecular weight of 755.83 g/mol. Its IUPAC name is N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide.

Molecular Properties

Compound NameN-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide
PubChem CID170128997
Molecular FormulaC30H53N13O10
Molecular Weight755.83 g/mol
Exact Mass755.40
IUPAC NameN-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide
SMILESCCC(=O)NC(C)C(=O)NC1CNC(=O)C(C(C)C)NC(=O)CNC(=O)C(CN)NC(=O)C(C/N=C(\C)N)NC(=O)C(CN)NC(=O)C(CO)NC1=O
InChIInChI=1S/C30H53N13O10/c1-6-21(45)37-14(4)24(47)40-19-10-35-30(53)23(13(2)3)43-22(46)11-36-25(48)16(7-31)38-27(50)18(9-34-15(5)33)41-26(49)17(8-32)39-29(52)20(12-44)42-28(19)51/h13-14,16-20,23,44H,6-12,31-32H2,1-5H3,(H2,33,34)(H,35,53)(H,36,48)(H,37,45)(H,38,50)(H,39,52)(H,40,47)(H,41,49)(H,42,51)(H,43,46)
InChIKeyCPSVWERGXSOTEJ-UHFFFAOYSA-N
XLogP-8.00
TPSA372.55 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.83
LogP ≤ 5-8.00
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide?
The IUPAC name of N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide (CID 170128997) is N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide.
What is the SMILES notation for N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide?
The canonical SMILES for N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide is CCC(=O)NC(C)C(=O)NC1CNC(=O)C(C(C)C)NC(=O)CNC(=O)C(CN)NC(=O)C(C/N=C(\C)N)NC(=O)C(CN)NC(=O)C(CO)NC1=O.
What is the InChIKey of N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide?
The InChIKey is CPSVWERGXSOTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N13O10/c1-6-21(45)37-14(4)24(47)40-19-10-35-30(53)23(13(2)3)43-22(46)11-36-25(48)16(7-31)38-27(50)18(9-34-15(5)33)41-26(49)17(8-32)39-29(52)20(12-44)42-28(19)51/h13-14,16-20,23,44H,6-12,31-32H2,1-5H3,(H2,33,34)(H,35,53)(H,36,48)(H,37,45)(H,38,50)(H,39,52)(H,40,47)(H,41,49)(H,42,51)(H,43,46).
What are the key properties of N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide?
N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide has a molecular weight of 755.83 g/mol, XLogP of -8.00, 10 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(1-aminoethylideneamino)methyl]-5,11-bis(aminomethyl)-2-(hydroxymethyl)-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]-2-(propanoylamino)propanamide is sourced from PubChem (CID 170128997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).