2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide

C70H97FN18O12 — CID 25078271

About 2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide

2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide (PubChem CID 25078271) has the molecular formula C70H97FN18O12 and a molecular weight of 1401.66 g/mol. Its IUPAC name is 2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide
• PubChem CID: 25078271
• Molecular Formula: C70H97FN18O12
• Molecular Weight: 1401.66 g/mol
• Exact Mass: 1400.75
• IUPAC Name: 2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide
• SMILES: CCCNC(=O)C[C@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C70H97FN18O12/c1-4-32-77-57(91)40-54-64(97)81-49(20-12-33-78-69(73)74)60(93)84-53(38-45-25-29-47(90)30-26-45)65(98)88-58(41(2)3)67(100)82-48(19-11-31-72)59(92)83-51(37-44-23-27-46(71)28-24-44)63(96)87-55(39-43-17-9-6-10-18-43)68(101)89-35-14-22-56(89)66(99)86-52(36-42-15-7-5-8-16-42)62(95)80-50(61(94)85-54)21-13-34-79-70(75)76/h5-10,15-18,23-30,41,48-56,58,90H,4,11-14,19-22,31-40,72H2,1-3H3,(H,77,91)(H,80,95)(H,81,97)(H,82,100)(H,83,92)(H,84,93)(H,85,94)(H,86,99)(H,87,96)(H,88,98)(H4,73,74,78)(H4,75,76,79)/t48-,49-,50+,51-,52+,53-,54+,55+,56-,58-/m0/s1
• InChIKey: FSMPZFLAUQESIR-KHMJLLLPSA-N
• XLogP: -1.41
• TPSA: 486.36 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.66
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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 2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide?

The IUPAC name of 2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide (CID 25078271) is 2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide.

What is the SMILES notation for 2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide?

The canonical SMILES for 2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide is CCCNC(=O)C[C@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide?

The InChIKey is FSMPZFLAUQESIR-KHMJLLLPSA-N. The full InChI is InChI=1S/C70H97FN18O12/c1-4-32-77-57(91)40-54-64(97)81-49(20-12-33-78-69(73)74)60(93)84-53(38-45-25-29-47(90)30-26-45)65(98)88-58(41(2)3)67(100)82-48(19-11-31-72)59(92)83-51(37-44-23-27-46(71)28-24-44)63(96)87-55(39-43-17-9-6-10-18-43)68(101)89-35-14-22-56(89)66(99)86-52(36-42-15-7-5-8-16-42)62(95)80-50(61(94)85-54)21-13-34-79-70(75)76/h5-10,15-18,23-30,41,48-56,58,90H,4,11-14,19-22,31-40,72H2,1-3H3,(H,77,91)(H,80,95)(H,81,97)(H,82,100)(H,83,92)(H,84,93)(H,85,94)(H,86,99)(H,87,96)(H,88,98)(H4,73,74,78)(H4,75,76,79)/t48-,49-,50+,51-,52+,53-,54+,55+,56-,58-/m0/s1.

What are the key properties of 2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide?

2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide has a molecular weight of 1401.66 g/mol, XLogP of -1.41, 24 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,9S,12S,15S,18S,21R,24R,27R,30S)-9-(3-aminopropyl)-3,27-dibenzyl-18,24-bis[3-(diaminomethylideneamino)propyl]-6-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]-N-propylacetamide is sourced from PubChem (CID 25078271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).