(2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide

C23H41N11O7 — CID 118734415

IUPAC(2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide
SMILESNCCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C23H41N11O7/c24-8-2-1-4-13-22(41)34-15(10-16(25)35)20(39)30-11-18(37)32-14(5-3-9-29-23(27)28)21(40)33-12(19(26)38)6-7-17(36)31-13/h12-15H,1-11,24H2,(H2,25,35)(H2,26,38)(H,30,39)(H,31,36)(H,32,37)(H,33,40)(H,34,41)(H4,27,28,29)/t12-,13-,14-,15-/m0/s1
InChIKeyPVHCZVMDLKBZAP-AJNGGQMLSA-N
MW583.65 g/mol
LogP-5.62
Rot. Bonds11

About (2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide

(2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide (PubChem CID 118734415) has the molecular formula C23H41N11O7 and a molecular weight of 583.65 g/mol. Its IUPAC name is (2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide.

Molecular Properties

Compound Name(2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide
PubChem CID118734415
Molecular FormulaC23H41N11O7
Molecular Weight583.65 g/mol
Exact Mass583.32
IUPAC Name(2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide
SMILESNCCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C23H41N11O7/c24-8-2-1-4-13-22(41)34-15(10-16(25)35)20(39)30-11-18(37)32-14(5-3-9-29-23(27)28)21(40)33-12(19(26)38)6-7-17(36)31-13/h12-15H,1-11,24H2,(H2,25,35)(H2,26,38)(H,30,39)(H,31,36)(H,32,37)(H,33,40)(H,34,41)(H4,27,28,29)/t12-,13-,14-,15-/m0/s1
InChIKeyPVHCZVMDLKBZAP-AJNGGQMLSA-N
XLogP-5.62
TPSA322.10 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 5-5.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide with MolForge

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Related Compounds

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N~5~-(Diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithinamide
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H-Gly-Arg-Lys-Lys-Arg-Arg-Gln-Arg-Arg-Arg-NH2
CID 44452228
H-Gly-D-Arg-D-Lys-D-Lys-D-Arg-D-Arg-D-Gln-D-Arg-D-Arg-D-Arg-D-Pro-NH2
CID 44452203
Ac-Lys-Lys-Arg-al
CID 44568530
Ac-Lys-Arg-Arg-al
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Ac-Leu-Leu-Leu-Leu-Arg-Val-Lys-Arg-Asn-NH2
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CID 145986239
(3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide
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cyclo[Ala-Lys-Lys-Arg-D-Pro]
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Frequently Asked Questions

What is the IUPAC name of (2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide?
The IUPAC name of (2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide (CID 118734415) is (2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide.
What is the SMILES notation for (2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide?
The canonical SMILES for (2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide is NCCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of (2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide?
The InChIKey is PVHCZVMDLKBZAP-AJNGGQMLSA-N. The full InChI is InChI=1S/C23H41N11O7/c24-8-2-1-4-13-22(41)34-15(10-16(25)35)20(39)30-11-18(37)32-14(5-3-9-29-23(27)28)21(40)33-12(19(26)38)6-7-17(36)31-13/h12-15H,1-11,24H2,(H2,25,35)(H2,26,38)(H,30,39)(H,31,36)(H,32,37)(H,33,40)(H,34,41)(H4,27,28,29)/t12-,13-,14-,15-/m0/s1.
What are the key properties of (2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide?
(2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide has a molecular weight of 583.65 g/mol, XLogP of -5.62, 11 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,11S,14S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazacycloheptadecane-14-carboxamide is sourced from PubChem (CID 118734415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).