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

C45H64N16O9 — CID 139519511

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

trans-(2S,8S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 139519511) has the molecular formula C45H64N16O9 and a molecular weight of 973.11 g/mol. Its IUPAC name is trans-(2S,8S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

• Compound Name: trans-(2S,8S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• PubChem CID: 139519511
• Molecular Formula: C45H64N16O9
• Molecular Weight: 973.11 g/mol
• Exact Mass: 972.50
• IUPAC Name: trans-(2S,8S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
• SMILES: CC(=O)NCC(=O)NC1CCC(=O)NCCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C45H64N16O9/c1-25(62)54-24-37(64)56-32-15-16-36(63)51-20-17-33(42(69)60-34(38(46)65)22-27-23-55-29-12-6-5-11-28(27)29)59-39(66)30(13-7-18-52-44(47)48)58-43(70)35(21-26-9-3-2-4-10-26)61-40(67)31(57-41(32)68)14-8-19-53-45(49)50/h2-6,9-12,23,30-35,55H,7-8,13-22,24H2,1H3,(H2,46,65)(H,51,63)(H,54,62)(H,56,64)(H,57,68)(H,58,70)(H,59,66)(H,60,69)(H,61,67)(H4,47,48,52)(H4,49,50,53)/t30-,31-,32?,33?,34-,35?/m0/s1
• InChIKey: GJRUPRHMCKBGSO-SFPUUACWSA-N
• XLogP: -4.11
• TPSA: 420.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.11
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	14
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 trans-(2S,8S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The IUPAC name of trans-(2S,8S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 139519511) is trans-(2S,8S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

What is the SMILES notation for trans-(2S,8S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?

The canonical SMILES for trans-(2S,8S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is CC(=O)NCC(=O)NC1CCC(=O)NCCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

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

The InChIKey is GJRUPRHMCKBGSO-SFPUUACWSA-N. The full InChI is InChI=1S/C45H64N16O9/c1-25(62)54-24-37(64)56-32-15-16-36(63)51-20-17-33(42(69)60-34(38(46)65)22-27-23-55-29-12-6-5-11-28(27)29)59-39(66)30(13-7-18-52-44(47)48)58-43(70)35(21-26-9-3-2-4-10-26)61-40(67)31(57-41(32)68)14-8-19-53-45(49)50/h2-6,9-12,23,30-35,55H,7-8,13-22,24H2,1H3,(H2,46,65)(H,51,63)(H,54,62)(H,56,64)(H,57,68)(H,58,70)(H,59,66)(H,60,69)(H,61,67)(H4,47,48,52)(H4,49,50,53)/t30-,31-,32?,33?,34-,35?/m0/s1.

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

trans-(2S,8S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 973.11 g/mol, XLogP of -4.11, 18 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,8S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 139519511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).