(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

C52H70N14O9 — CID 134557708

About (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

(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 (PubChem CID 134557708) has the molecular formula C52H70N14O9 and a molecular weight of 1035.22 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 134557708
• Molecular Formula: C52H70N14O9
• Molecular Weight: 1035.22 g/mol
• Exact Mass: 1034.55
• IUPAC Name: (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
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2cccc3ccccc23)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
• InChI: InChI=1S/C52H70N14O9/c1-3-4-19-37(60-31(2)67)46(70)63-40-22-23-44(68)57-24-11-20-39(48(72)64-41(45(53)69)27-34-17-10-16-33-15-8-9-18-36(33)34)61-47(71)38(21-12-25-58-52(54)55)62-50(74)42(26-32-13-6-5-7-14-32)65-51(75)43(66-49(40)73)28-35-29-56-30-59-35/h5-10,13-18,29-30,37-43H,3-4,11-12,19-28H2,1-2H3,(H2,53,69)(H,56,59)(H,57,68)(H,60,67)(H,61,71)(H,62,74)(H,63,70)(H,64,72)(H,65,75)(H,66,73)(H4,54,55,58)/t37-,38-,39-,40-,41-,42+,43-/m0/s1
• InChIKey: INIRSBYFQYHQDW-OKXJKXJKSA-N
• XLogP: -0.58
• TPSA: 368.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.22
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2cccc3ccccc23)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,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?

The InChIKey is INIRSBYFQYHQDW-OKXJKXJKSA-N. The full InChI is InChI=1S/C52H70N14O9/c1-3-4-19-37(60-31(2)67)46(70)63-40-22-23-44(68)57-24-11-20-39(48(72)64-41(45(53)69)27-34-17-10-16-33-15-8-9-18-36(33)34)61-47(71)38(21-12-25-58-52(54)55)62-50(74)42(26-32-13-6-5-7-14-32)65-51(75)43(66-49(40)73)28-35-29-56-30-59-35/h5-10,13-18,29-30,37-43H,3-4,11-12,19-28H2,1-2H3,(H2,53,69)(H,56,59)(H,57,68)(H,60,67)(H,61,71)(H,62,74)(H,63,70)(H,64,72)(H,65,75)(H,66,73)(H4,54,55,58)/t37-,38-,39-,40-,41-,42+,43-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1035.22 g/mol, XLogP of -0.58, 19 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 134557708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).