(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

C45H58N12O9 — CID 135208062

About (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

(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 (PubChem CID 135208062) has the molecular formula C45H58N12O9 and a molecular weight of 911.03 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 135208062
• Molecular Formula: C45H58N12O9
• Molecular Weight: 911.03 g/mol
• Exact Mass: 910.44
• IUPAC Name: (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
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C45H58N12O9/c1-3-4-13-32(52-26(2)58)42(63)54-33-15-16-38(59)48-18-17-34(44(65)55-35(40(46)61)20-28-22-49-31-14-9-8-12-30(28)31)53-39(60)24-50-41(62)36(19-27-10-6-5-7-11-27)56-45(66)37(57-43(33)64)21-29-23-47-25-51-29/h5-12,14,22-23,25,32-37,49H,3-4,13,15-21,24H2,1-2H3,(H2,46,61)(H,47,51)(H,48,59)(H,50,62)(H,52,58)(H,53,60)(H,54,63)(H,55,65)(H,56,66)(H,57,64)/t32-,33-,34-,35-,36?,37-/m0/s1
• InChIKey: NMWVNUICWHDBJN-YNHIUOLFSA-N
• XLogP: -1.06
• TPSA: 320.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.03
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (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?

The InChIKey is NMWVNUICWHDBJN-YNHIUOLFSA-N. The full InChI is InChI=1S/C45H58N12O9/c1-3-4-13-32(52-26(2)58)42(63)54-33-15-16-38(59)48-18-17-34(44(65)55-35(40(46)61)20-28-22-49-31-14-9-8-12-30(28)31)53-39(60)24-50-41(62)36(19-27-10-6-5-7-11-27)56-45(66)37(57-43(33)64)21-29-23-47-25-51-29/h5-12,14,22-23,25,32-37,49H,3-4,13,15-21,24H2,1-2H3,(H2,46,61)(H,47,51)(H,48,59)(H,50,62)(H,52,58)(H,53,60)(H,54,63)(H,55,65)(H,56,66)(H,57,64)/t32-,33-,34-,35-,36?,37-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 911.03 g/mol, XLogP of -1.06, 15 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 135208062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).