(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

C40H53N11O9 — CID 135208083

About (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 135208083) has the molecular formula C40H53N11O9 and a molecular weight of 831.93 g/mol. Its IUPAC name is (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• PubChem CID: 135208083
• Molecular Formula: C40H53N11O9
• Molecular Weight: 831.93 g/mol
• Exact Mass: 831.40
• IUPAC Name: (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• SMILES: CC(=O)NCC(=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@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O
• InChI: InChI=1S/C40H53N11O9/c1-23(52)44-21-34(54)47-29-13-14-33(53)43-17-15-30(40(60)50-31(36(42)56)19-25-20-45-27-11-6-5-10-26(25)27)48-35(55)22-46-37(57)32(18-24-8-3-2-4-9-24)51-38(58)28(12-7-16-41)49-39(29)59/h2-6,8-11,20,28-32,45H,7,12-19,21-22,41H2,1H3,(H2,42,56)(H,43,53)(H,44,52)(H,46,57)(H,47,54)(H,48,55)(H,49,59)(H,50,60)(H,51,58)/t28-,29-,30-,31-,32+/m0/s1
• InChIKey: MZDATCXGVUKDPE-QEUNAIBPSA-N
• XLogP: -2.85
• TPSA: 317.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.93
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 135208083) is (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

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

The canonical SMILES for (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is CC(=O)NCC(=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@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O.

What is the InChIKey of (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The InChIKey is MZDATCXGVUKDPE-QEUNAIBPSA-N. The full InChI is InChI=1S/C40H53N11O9/c1-23(52)44-21-34(54)47-29-13-14-33(53)43-17-15-30(40(60)50-31(36(42)56)19-25-20-45-27-11-6-5-10-26(25)27)48-35(55)22-46-37(57)32(18-24-8-3-2-4-9-24)51-38(58)28(12-7-16-41)49-39(29)59/h2-6,8-11,20,28-32,45H,7,12-19,21-22,41H2,1H3,(H2,42,56)(H,43,53)(H,44,52)(H,46,57)(H,47,54)(H,48,55)(H,49,59)(H,50,60)(H,51,58)/t28-,29-,30-,31-,32+/m0/s1.

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

(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 831.93 g/mol, XLogP of -2.85, 13 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 135208083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).