(2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

C36H44N10O8 — CID 135208060

About (2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

(2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 135208060) has the molecular formula C36H44N10O8 and a molecular weight of 744.81 g/mol. Its IUPAC name is (2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• PubChem CID: 135208060
• Molecular Formula: C36H44N10O8
• Molecular Weight: 744.81 g/mol
• Exact Mass: 744.33
• IUPAC Name: (2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• SMILES: NC(=O)CNC(=O)[C@@H]1CCNC(=O)CC[C@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N1
• InChI: InChI=1S/C36H44N10O8/c37-29(47)19-40-33(51)26-13-14-39-30(48)12-11-25(43-31(49)16-23-9-5-2-6-10-23)35(53)46-28(17-24-18-38-21-42-24)36(54)45-27(15-22-7-3-1-4-8-22)34(52)41-20-32(50)44-26/h1-10,18,21,25-28H,11-17,19-20H2,(H2,37,47)(H,38,42)(H,39,48)(H,40,51)(H,41,52)(H,43,49)(H,44,50)(H,45,54)(H,46,53)/t25-,26-,27+,28-/m0/s1
• InChIKey: SHZQTHSRURNTQN-BPXGVECKSA-N
• XLogP: -2.61
• TPSA: 275.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.81
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The IUPAC name of (2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 135208060) is (2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

What is the SMILES notation for (2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The canonical SMILES for (2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is NC(=O)CNC(=O)[C@@H]1CCNC(=O)CC[C@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N1.

What is the InChIKey of (2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The InChIKey is SHZQTHSRURNTQN-BPXGVECKSA-N. The full InChI is InChI=1S/C36H44N10O8/c37-29(47)19-40-33(51)26-13-14-39-30(48)12-11-25(43-31(49)16-23-9-5-2-6-10-23)35(53)46-28(17-24-18-38-21-42-24)36(54)45-27(15-22-7-3-1-4-8-22)34(52)41-20-32(50)44-26/h1-10,18,21,25-28H,11-17,19-20H2,(H2,37,47)(H,38,42)(H,39,48)(H,40,51)(H,41,52)(H,43,49)(H,44,50)(H,45,54)(H,46,53)/t25-,26-,27+,28-/m0/s1.

What are the key properties of (2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

(2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 744.81 g/mol, XLogP of -2.61, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 135208060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).