2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid

C95H140FN23O27 — CID 161061790

About 2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid

2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid (PubChem CID 161061790) has the molecular formula C95H140FN23O27 and a molecular weight of 2055.30 g/mol. Its IUPAC name is 2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid
• PubChem CID: 161061790
• Molecular Formula: C95H140FN23O27
• Molecular Weight: 2055.30 g/mol
• Exact Mass: 2054.03
• IUPAC Name: 2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid
• SMILES: CC(F)C(=O)NCC1CC(O)C(O)C(C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)CC2=O)O1.NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)CC1=O.[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC1=O
• InChI: InChI=1S/C38H56FN9O12.C29H42N6O7.C28H42N8O8/c1-20(39)33(55)44-18-23-16-28(50)31(54)32(60-23)37(59)42-12-6-5-11-24-27(49)15-22(10-7-13-43-38(40)41)34(56)45-19-29(51)46-26(17-30(52)53)36(58)48-25(35(57)47-24)14-21-8-3-2-4-9-21;1-17(2)26-28(41)33-19(11-7-8-12-23(30)31)22(36)13-14-24(37)32-20(16-25(38)39)27(40)34-21(29(42)35(26)3)15-18-9-5-4-6-10-18;29-10-2-1-5-19-22(38)13-17(4-3-11-32-28(30)31)25(42)33-15-23(39)34-21(14-24(40)41)27(44)36-20(26(43)35-19)12-16-6-8-18(37)9-7-16/h2-4,8-9,20,22-26,28,31-32,50,54H,5-7,10-19H2,1H3,(H,42,59)(H,44,55)(H,45,56)(H,46,51)(H,47,57)(H,48,58)(H,52,53)(H4,40,41,43);4-6,9-10,17,19-21,26H,7-8,11-16H2,1-3H3,(H3,30,31)(H,32,37)(H,33,41)(H,34,40)(H,38,39);6-9,17,19-21,37H,1-5,10-15,29H2,(H,33,42)(H,34,39)(H,35,43)(H,36,44)(H,40,41)(H4,30,31,32)/t20?,22-,23?,24+,25-,26+,28?,31?,32?;19-,20-,21+,26-;17-,19+,20-,21+/m101/s1
• InChIKey: UDMLGXFSVWQMAU-ADLGHDLWSA-N
• XLogP: -5.19
• TPSA: 836.33 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 28
• Rotatable Bonds: 39
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2055.30
LogP ≤ 5	-5.19
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	28

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-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid?

The IUPAC name of 2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid (CID 161061790) is 2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid?

The canonical SMILES for 2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid is CC(F)C(=O)NCC1CC(O)C(O)C(C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)CC2=O)O1.NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)CC1=O.[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC1=O.

What is the InChIKey of 2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid?

The InChIKey is UDMLGXFSVWQMAU-ADLGHDLWSA-N. The full InChI is InChI=1S/C38H56FN9O12.C29H42N6O7.C28H42N8O8/c1-20(39)33(55)44-18-23-16-28(50)31(54)32(60-23)37(59)42-12-6-5-11-24-27(49)15-22(10-7-13-43-38(40)41)34(56)45-19-29(51)46-26(17-30(52)53)36(58)48-25(35(57)47-24)14-21-8-3-2-4-9-21;1-17(2)26-28(41)33-19(11-7-8-12-23(30)31)22(36)13-14-24(37)32-20(16-25(38)39)27(40)34-21(29(42)35(26)3)15-18-9-5-4-6-10-18;29-10-2-1-5-19-22(38)13-17(4-3-11-32-28(30)31)25(42)33-15-23(39)34-21(14-24(40)41)27(44)36-20(26(43)35-19)12-16-6-8-18(37)9-7-16/h2-4,8-9,20,22-26,28,31-32,50,54H,5-7,10-19H2,1H3,(H,42,59)(H,44,55)(H,45,56)(H,46,51)(H,47,57)(H,48,58)(H,52,53)(H4,40,41,43);4-6,9-10,17,19-21,26H,7-8,11-16H2,1-3H3,(H3,30,31)(H,32,37)(H,33,41)(H,34,40)(H,38,39);6-9,17,19-21,37H,1-5,10-15,29H2,(H,33,42)(H,34,39)(H,35,43)(H,36,44)(H,40,41)(H4,30,31,32)/t20?,22-,23?,24+,25-,26+,28?,31?,32?;19-,20-,21+,26-;17-,19+,20-,21+/m101/s1.

What are the key properties of 2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid?

2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid has a molecular weight of 2055.30 g/mol, XLogP of -5.19, 39 rotatable bonds, 26 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid is sourced from PubChem (CID 161061790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).