(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

C38H62N12O8 — CID 70660691

About (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 70660691) has the molecular formula C38H62N12O8 and a molecular weight of 814.99 g/mol. Its IUPAC name is (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• PubChem CID: 70660691
• Molecular Formula: C38H62N12O8
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.48
• IUPAC Name: (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-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(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(C)cc2)NC(=O)[C@H](CCCN)NC1=O
• InChI: InChI=1S/C38H62N12O8/c1-4-5-8-26(45-23(3)51)33(54)49-29-15-16-31(52)43-20-17-25(32(40)53)46-34(55)28(10-7-19-44-38(41)42)48-37(58)30(21-24-13-11-22(2)12-14-24)50-35(56)27(9-6-18-39)47-36(29)57/h11-14,25-30H,4-10,15-21,39H2,1-3H3,(H2,40,53)(H,43,52)(H,45,51)(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)(H4,41,42,44)/t25-,26-,27-,28-,29-,30+/m0/s1
• InChIKey: OLBFXUPENABWTP-NXUCNJKMSA-N
• XLogP: -2.77
• TPSA: 337.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The IUPAC name of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 70660691) is (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-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(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(C)cc2)NC(=O)[C@H](CCCN)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The InChIKey is OLBFXUPENABWTP-NXUCNJKMSA-N. The full InChI is InChI=1S/C38H62N12O8/c1-4-5-8-26(45-23(3)51)33(54)49-29-15-16-31(52)43-20-17-25(32(40)53)46-34(55)28(10-7-19-44-38(41)42)48-37(58)30(21-24-13-11-22(2)12-14-24)50-35(56)27(9-6-18-39)47-36(29)57/h11-14,25-30H,4-10,15-21,39H2,1-3H3,(H2,40,53)(H,43,52)(H,45,51)(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)(H4,41,42,44)/t25-,26-,27-,28-,29-,30+/m0/s1.

What are the key properties of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 814.99 g/mol, XLogP of -2.77, 16 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 70660691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).