(2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

C48H64N14O8 — CID 88944293

About (2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

(2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 88944293) has the molecular formula C48H64N14O8 and a molecular weight of 965.13 g/mol. Its IUPAC name is (2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• PubChem CID: 88944293
• Molecular Formula: C48H64N14O8
• Molecular Weight: 965.13 g/mol
• Exact Mass: 964.50
• IUPAC Name: (2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• SMILES: NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCNC(=O)CC[C@H](NC(=O)C2CCCCC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1
• InChI: InChI=1S/C48H64N14O8/c49-41(64)37(23-30-25-55-33-15-8-7-14-32(30)33)60-45(68)36-19-21-53-40(63)18-17-35(57-42(65)29-12-5-2-6-13-29)44(67)62-39(24-31-26-52-27-56-31)47(70)61-38(22-28-10-3-1-4-11-28)46(69)58-34(43(66)59-36)16-9-20-54-48(50)51/h1,3-4,7-8,10-11,14-15,25-27,29,34-39,55H,2,5-6,9,12-13,16-24H2,(H2,49,64)(H,52,56)(H,53,63)(H,57,65)(H,58,69)(H,59,66)(H,60,68)(H,61,70)(H,62,67)(H4,50,51,54)/t34-,35-,36-,37-,38+,39-/m0/s1
• InChIKey: CAXNNMYXBQZZIP-LFSOJSGESA-N
• XLogP: -0.75
• TPSA: 355.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.13
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	12
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)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The IUPAC name of (2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 88944293) is (2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-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,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCNC(=O)CC[C@H](NC(=O)C2CCCCC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1.

What is the InChIKey of (2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The InChIKey is CAXNNMYXBQZZIP-LFSOJSGESA-N. The full InChI is InChI=1S/C48H64N14O8/c49-41(64)37(23-30-25-55-33-15-8-7-14-32(30)33)60-45(68)36-19-21-53-40(63)18-17-35(57-42(65)29-12-5-2-6-13-29)44(67)62-39(24-31-26-52-27-56-31)47(70)61-38(22-28-10-3-1-4-11-28)46(69)58-34(43(66)59-36)16-9-20-54-48(50)51/h1,3-4,7-8,10-11,14-15,25-27,29,34-39,55H,2,5-6,9,12-13,16-24H2,(H2,49,64)(H,52,56)(H,53,63)(H,57,65)(H,58,69)(H,59,66)(H,60,68)(H,61,70)(H,62,67)(H4,50,51,54)/t34-,35-,36-,37-,38+,39-/m0/s1.

What are the key properties of (2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

(2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 965.13 g/mol, XLogP of -0.75, 15 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 88944293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).