(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

C49H68F3N17O10 — CID 88997412

About (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 88997412) has the molecular formula C49H68F3N17O10 and a molecular weight of 1112.19 g/mol. Its IUPAC name is (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• PubChem CID: 88997412
• Molecular Formula: C49H68F3N17O10
• Molecular Weight: 1112.19 g/mol
• Exact Mass: 1111.53
• IUPAC Name: (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCNC(=O)CCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cc(F)c(F)c(F)c2)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C49H68F3N17O10/c1-24(70)63-32(9-5-17-60-48(55)56)42(74)65-33-10-4-16-59-39(72)15-13-31(41(54)73)64-47(79)37(22-26-23-62-30-8-3-2-7-27(26)30)69-44(76)34(11-6-18-61-49(57)58)66-46(78)36(21-25-19-28(50)40(52)29(51)20-25)68-45(77)35(67-43(33)75)12-14-38(53)71/h2-3,7-8,19-20,23,31-37,62H,4-6,9-18,21-22H2,1H3,(H2,53,71)(H2,54,73)(H,59,72)(H,63,70)(H,64,79)(H,65,74)(H,66,78)(H,67,75)(H,68,77)(H,69,76)(H4,55,56,60)(H4,57,58,61)/t31?,32-,33-,34-,35-,36+,37-/m0/s1
• InChIKey: LMEUKCYVLLFJCS-CWKSLLEZSA-N
• XLogP: -3.67
• TPSA: 463.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.19
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 88997412) is (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCNC(=O)CCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cc(F)c(F)c(F)c2)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The InChIKey is LMEUKCYVLLFJCS-CWKSLLEZSA-N. The full InChI is InChI=1S/C49H68F3N17O10/c1-24(70)63-32(9-5-17-60-48(55)56)42(74)65-33-10-4-16-59-39(72)15-13-31(41(54)73)64-47(79)37(22-26-23-62-30-8-3-2-7-27(26)30)69-44(76)34(11-6-18-61-49(57)58)66-46(78)36(21-25-19-28(50)40(52)29(51)20-25)68-45(77)35(67-43(33)75)12-14-38(53)71/h2-3,7-8,19-20,23,31-37,62H,4-6,9-18,21-22H2,1H3,(H2,53,71)(H2,54,73)(H,59,72)(H,63,70)(H,64,79)(H,65,74)(H,66,78)(H,67,75)(H,68,77)(H,69,76)(H4,55,56,60)(H4,57,58,61)/t31?,32-,33-,34-,35-,36+,37-/m0/s1.

What are the key properties of (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide has a molecular weight of 1112.19 g/mol, XLogP of -3.67, 19 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-5-[(3,4,5-trifluorophenyl)methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 88997412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).