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

C41H54N12O10 — CID 134557715

About (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2-[3-(carbamoylamino)propyl]-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]-5-benzyl-2-[3-(carbamoylamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 134557715) has the molecular formula C41H54N12O10 and a molecular weight of 874.96 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]-5-benzyl-2-[3-(carbamoylamino)propyl]-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]-5-benzyl-2-[3-(carbamoylamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• PubChem CID: 134557715
• Molecular Formula: C41H54N12O10
• Molecular Weight: 874.96 g/mol
• Exact Mass: 874.41
• IUPAC Name: (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2-[3-(carbamoylamino)propyl]-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](CCCNC(N)=O)NC1=O
• InChI: InChI=1S/C41H54N12O10/c1-23(54)46-21-34(56)49-29-13-14-33(55)44-17-15-30(40(62)52-31(36(42)58)19-25-20-47-27-11-6-5-10-26(25)27)50-35(57)22-48-37(59)32(18-24-8-3-2-4-9-24)53-38(60)28(51-39(29)61)12-7-16-45-41(43)63/h2-6,8-11,20,28-32,47H,7,12-19,21-22H2,1H3,(H2,42,58)(H,44,55)(H,46,54)(H,48,59)(H,49,56)(H,50,57)(H,51,61)(H,52,62)(H,53,60)(H3,43,45,63)/t28-,29-,30-,31-,32+/m0/s1
• InChIKey: QEBQKABBVYNLKE-QEUNAIBPSA-N
• XLogP: -3.14
• TPSA: 346.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.96
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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]-5-benzyl-2-[3-(carbamoylamino)propyl]-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]-5-benzyl-2-[3-(carbamoylamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 134557715) is (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2-[3-(carbamoylamino)propyl]-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]-5-benzyl-2-[3-(carbamoylamino)propyl]-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]-5-benzyl-2-[3-(carbamoylamino)propyl]-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](CCCNC(N)=O)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]-5-benzyl-2-[3-(carbamoylamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The InChIKey is QEBQKABBVYNLKE-QEUNAIBPSA-N. The full InChI is InChI=1S/C41H54N12O10/c1-23(54)46-21-34(56)49-29-13-14-33(55)44-17-15-30(40(62)52-31(36(42)58)19-25-20-47-27-11-6-5-10-26(25)27)50-35(57)22-48-37(59)32(18-24-8-3-2-4-9-24)53-38(60)28(51-39(29)61)12-7-16-45-41(43)63/h2-6,8-11,20,28-32,47H,7,12-19,21-22H2,1H3,(H2,42,58)(H,44,55)(H,46,54)(H,48,59)(H,49,56)(H,50,57)(H,51,61)(H,52,62)(H,53,60)(H3,43,45,63)/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]-5-benzyl-2-[3-(carbamoylamino)propyl]-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]-5-benzyl-2-[3-(carbamoylamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 874.96 g/mol, XLogP of -3.14, 14 rotatable bonds, 12 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]-5-benzyl-2-[3-(carbamoylamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 134557715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).