(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

C44H71N15O9 — CID 139519528

IUPAC(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C44H71N15O9/c1-3-4-13-30(53-26(2)60)38(63)56-32-16-17-36(61)50-21-18-33(41(66)54-29(37(46)62)14-8-9-19-45)57-39(64)31(15-10-20-51-44(47)48)55-42(67)34(22-27-11-6-5-7-12-27)58-43(68)35(59-40(32)65)23-28-24-49-25-52-28/h5-7,11-12,24-25,29-35,39,57,64H,3-4,8-10,13-23,45H2,1-2H3,(H2,46,62)(H,49,52)(H,50,61)(H,53,60)(H,54,66)(H,55,67)(H,56,63)(H,58,68)(H,59,65)(H4,47,48,51)/t29-,30-,31-,32-,33-,34+,35-,39?/m0/s1
InChIKeyDITIMZOFOLYTAA-CUVNIHGSSA-N
MW954.15 g/mol
LogP-3.44
Rot. Bonds21

About (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 139519528) has the molecular formula C44H71N15O9 and a molecular weight of 954.15 g/mol. Its IUPAC name is (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

Compound Name(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
PubChem CID139519528
Molecular FormulaC44H71N15O9
Molecular Weight954.15 g/mol
Exact Mass953.56
IUPAC Name(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C44H71N15O9/c1-3-4-13-30(53-26(2)60)38(63)56-32-16-17-36(61)50-21-18-33(41(66)54-29(37(46)62)14-8-9-19-45)57-39(64)31(15-10-20-51-44(47)48)55-42(67)34(22-27-11-6-5-7-12-27)58-43(68)35(59-40(32)65)23-28-24-49-25-52-28/h5-7,11-12,24-25,29-35,39,57,64H,3-4,8-10,13-23,45H2,1-2H3,(H2,46,62)(H,49,52)(H,50,61)(H,53,60)(H,54,66)(H,55,67)(H,56,63)(H,58,68)(H,59,65)(H4,47,48,51)/t29-,30-,31-,32-,33-,34+,35-,39?/m0/s1
InChIKeyDITIMZOFOLYTAA-CUVNIHGSSA-N
XLogP-3.44
TPSA398.15 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.15
LogP ≤ 5-3.44
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

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,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide with MolForge

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Related Compounds

(2S,5R,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 139519571
(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 134557695
(2S,5R,8S,11S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,16,20-pentaoxo-1,4,7,10,15-pentazacycloicosane-11-carboxamide
CID 134557708
(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,18,23-hexaoxo-1,4,7,10,14,19-hexazacyclotricosane-11-carboxamide
CID 88878679
(2S,5R,8S,11S,22S)-22-(2-acetamidohexanoylamino)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,18,23-hexaoxo-1,4,7,10,14,19-hexazacyclotricosane-11-carboxamide
CID 163919230
18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 123449832
(2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 137409767
(2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide
CID 156822150
(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(2-aminoethyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 134557627
(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 134557637
(2S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 135208062
(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 147872386

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The IUPAC name of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 139519528) is (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.
What is the SMILES notation for (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The canonical SMILES for (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The InChIKey is DITIMZOFOLYTAA-CUVNIHGSSA-N. The full InChI is InChI=1S/C44H71N15O9/c1-3-4-13-30(53-26(2)60)38(63)56-32-16-17-36(61)50-21-18-33(41(66)54-29(37(46)62)14-8-9-19-45)57-39(64)31(15-10-20-51-44(47)48)55-42(67)34(22-27-11-6-5-7-12-27)58-43(68)35(59-40(32)65)23-28-24-49-25-52-28/h5-7,11-12,24-25,29-35,39,57,64H,3-4,8-10,13-23,45H2,1-2H3,(H2,46,62)(H,49,52)(H,50,61)(H,53,60)(H,54,66)(H,55,67)(H,56,63)(H,58,68)(H,59,65)(H4,47,48,51)/t29-,30-,31-,32-,33-,34+,35-,39?/m0/s1.
What are the key properties of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 954.15 g/mol, XLogP of -3.44, 21 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 139519528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).