2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid

C59H80FN15O15S4 — CID 89273501

About 2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid

2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid (PubChem CID 89273501) has the molecular formula C59H80FN15O15S4 and a molecular weight of 1386.64 g/mol. Its IUPAC name is 2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid
• PubChem CID: 89273501
• Molecular Formula: C59H80FN15O15S4
• Molecular Weight: 1386.64 g/mol
• Exact Mass: 1385.48
• IUPAC Name: 2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid
• SMILES: NC(=O)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCNC(=O)C3CCC(CN4C(=O)CC(SCCNC(=O)c5ccc(CF)cc5)C4=O)CC3)NC(=O)CS1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
• InChI: InChI=1S/C59H80FN15O15S4/c60-26-33-11-15-35(16-12-33)50(83)65-21-22-91-43-25-46(78)75(58(43)90)28-34-13-17-36(18-14-34)49(82)64-19-5-4-9-38-52(85)72-41-29-93-94-30-42(56(89)71-39(23-32-7-2-1-3-8-32)54(87)74-57(48(61)81)92-31-45(77)68-38)73-53(86)40(24-47(79)80)69-44(76)27-67-51(84)37(70-55(41)88)10-6-20-66-59(62)63/h1-3,7-8,11-12,15-16,34,36-43,57H,4-6,9-10,13-14,17-31H2,(H2,61,81)(H,64,82)(H,65,83)(H,67,84)(H,68,77)(H,69,76)(H,70,88)(H,71,89)(H,72,85)(H,73,86)(H,74,87)(H,79,80)(H4,62,63,66)/t34?,36?,37-,38-,39-,40-,41-,42-,43?,57?/m0/s1
• InChIKey: LECACZSMNXNXTD-ATFVFVJISA-N
• XLogP: -2.30
• TPSA: 473.17 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.64
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid (CID 89273501) is 2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid is NC(=O)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCNC(=O)C3CCC(CN4C(=O)CC(SCCNC(=O)c5ccc(CF)cc5)C4=O)CC3)NC(=O)CS1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid?

The InChIKey is LECACZSMNXNXTD-ATFVFVJISA-N. The full InChI is InChI=1S/C59H80FN15O15S4/c60-26-33-11-15-35(16-12-33)50(83)65-21-22-91-43-25-46(78)75(58(43)90)28-34-13-17-36(18-14-34)49(82)64-19-5-4-9-38-52(85)72-41-29-93-94-30-42(56(89)71-39(23-32-7-2-1-3-8-32)54(87)74-57(48(61)81)92-31-45(77)68-38)73-53(86)40(24-47(79)80)69-44(76)27-67-51(84)37(70-55(41)88)10-6-20-66-59(62)63/h1-3,7-8,11-12,15-16,34,36-43,57H,4-6,9-10,13-14,17-31H2,(H2,61,81)(H,64,82)(H,65,83)(H,67,84)(H,68,77)(H,69,76)(H,70,88)(H,71,89)(H,72,85)(H,73,86)(H,74,87)(H,79,80)(H4,62,63,66)/t34?,36?,37-,38-,39-,40-,41-,42-,43?,57?/m0/s1.

What are the key properties of 2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid?

2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid has a molecular weight of 1386.64 g/mol, XLogP of -2.30, 23 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,12S,15R,18S,24S)-12-benzyl-9-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[[3-[2-[[4-(fluoromethyl)benzoyl]amino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid is sourced from PubChem (CID 89273501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).