(2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium

C63H105N12O13+ — CID 159845200

IUPAC(2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium
SMILESCC(C)C[C@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCC(N)=O)CC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC1=O.CC(C)C[C@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCC[NH3+])CC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC1=O
InChIInChI=1S/C32H54N6O6.C31H50N6O7/c1-21(2)18-26-31(43)35-17-9-7-13-25(29(34)41)36-28(40)15-14-24(39)20-23(12-6-8-16-33)30(42)37-27(32(44)38-26)19-22-10-4-3-5-11-22;1-19(2)16-24-30(43)34-15-7-6-10-23(28(33)41)35-27(40)14-12-22(38)18-21(11-13-26(32)39)29(42)36-25(31(44)37-24)17-20-8-4-3-5-9-20/h14-15,21-23,25-27H,3-13,16-20,33H2,1-2H3,(H2,34,41)(H,35,43)(H,36,40)(H,37,42)(H,38,44);12,14,19-21,23-25H,3-11,13,15-18H2,1-2H3,(H2,32,39)(H2,33,41)(H,34,43)(H,35,40)(H,36,42)(H,37,44)/p+1/b15-14+;14-12+/t23-,25+,26-,27+;21-,23+,24-,25+/m11/s1
InChIKeyNPEZKYXYNPWZJR-HVKZMXJTSA-O
MW1238.60 g/mol
LogP1.43
Rot. Bonds17

About (2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium

(2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium (PubChem CID 159845200) has the molecular formula C63H105N12O13+ and a molecular weight of 1238.60 g/mol. Its IUPAC name is (2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium.

Molecular Properties

Compound Name(2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium
PubChem CID159845200
Molecular FormulaC63H105N12O13+
Molecular Weight1238.60 g/mol
Exact Mass1237.79
IUPAC Name(2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium
SMILESCC(C)C[C@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCC(N)=O)CC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC1=O.CC(C)C[C@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCC[NH3+])CC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC1=O
InChIInChI=1S/C32H54N6O6.C31H50N6O7/c1-21(2)18-26-31(43)35-17-9-7-13-25(29(34)41)36-28(40)15-14-24(39)20-23(12-6-8-16-33)30(42)37-27(32(44)38-26)19-22-10-4-3-5-11-22;1-19(2)16-24-30(43)34-15-7-6-10-23(28(33)41)35-27(40)14-12-22(38)18-21(11-13-26(32)39)29(42)36-25(31(44)37-24)17-20-8-4-3-5-9-20/h14-15,21-23,25-27H,3-13,16-20,33H2,1-2H3,(H2,34,41)(H,35,43)(H,36,40)(H,37,42)(H,38,44);12,14,19-21,23-25H,3-11,13,15-18H2,1-2H3,(H2,32,39)(H2,33,41)(H,34,43)(H,35,40)(H,36,42)(H,37,44)/p+1/b15-14+;14-12+/t23-,25+,26-,27+;21-,23+,24-,25+/m11/s1
InChIKeyNPEZKYXYNPWZJR-HVKZMXJTSA-O
XLogP1.43
TPSA423.85 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.60
LogP ≤ 51.43
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium?
The IUPAC name of (2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium (CID 159845200) is (2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium.
What is the SMILES notation for (2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium?
The canonical SMILES for (2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium is CC(C)C[C@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCC(N)=O)CC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC1=O.CC(C)C[C@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCC[NH3+])CC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC1=O.
What is the InChIKey of (2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium?
The InChIKey is NPEZKYXYNPWZJR-HVKZMXJTSA-O. The full InChI is InChI=1S/C32H54N6O6.C31H50N6O7/c1-21(2)18-26-31(43)35-17-9-7-13-25(29(34)41)36-28(40)15-14-24(39)20-23(12-6-8-16-33)30(42)37-27(32(44)38-26)19-22-10-4-3-5-11-22;1-19(2)16-24-30(43)34-15-7-6-10-23(28(33)41)35-27(40)14-12-22(38)18-21(11-13-26(32)39)29(42)36-25(31(44)37-24)17-20-8-4-3-5-9-20/h14-15,21-23,25-27H,3-13,16-20,33H2,1-2H3,(H2,34,41)(H,35,43)(H,36,40)(H,37,42)(H,38,44);12,14,19-21,23-25H,3-11,13,15-18H2,1-2H3,(H2,32,39)(H2,33,41)(H,34,43)(H,35,40)(H,36,42)(H,37,44)/p+1/b15-14+;14-12+/t23-,25+,26-,27+;21-,23+,24-,25+/m11/s1.
What are the key properties of (2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium?
(2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium has a molecular weight of 1238.60 g/mol, XLogP of 1.43, 17 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium is sourced from PubChem (CID 159845200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).