(4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide

C68H97N19O16S2 — CID 46883958

About (4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide

(4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide (PubChem CID 46883958) has the molecular formula C68H97N19O16S2 and a molecular weight of 1500.77 g/mol. Its IUPAC name is (4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide
• PubChem CID: 46883958
• Molecular Formula: C68H97N19O16S2
• Molecular Weight: 1500.77 g/mol
• Exact Mass: 1499.68
• IUPAC Name: (4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N=C(N)N)cc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C
• InChI: InChI=1S/C68H97N19O16S2/c1-36(2)28-50-62(100)80-45(29-41-20-24-43(90)25-21-41)55(94)65(103)87-27-13-17-49(87)61(99)82-48(57(69)95)35-104-105-68(5,6)56(84-60(98)47(30-39-14-10-9-11-15-39)81-59(97)44(77-38(4)89)16-12-26-74-66(70)71)64(102)83-54(37(3)88)63(101)75-32-51(91)79-46(31-40-18-22-42(23-19-40)78-67(72)73)58(96)76-33-52(92)85(7)34-53(93)86(50)8/h9-11,14-15,18-25,36-37,44-50,54,56,88,90H,12-13,16-17,26-35H2,1-8H3,(H2,69,95)(H,75,101)(H,76,96)(H,77,89)(H,79,91)(H,80,100)(H,81,97)(H,82,99)(H,83,102)(H,84,98)(H4,70,71,74)(H4,72,73,78)/t37-,44+,45+,46+,47+,48+,49+,50+,54+,56-/m1/s1
• InChIKey: DFZNYFWFCYPCIR-RTUTXIKTSA-N
• XLogP: -4.04
• TPSA: 552.25 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.77
LogP ≤ 5	-4.04
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 (4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide?

The IUPAC name of (4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide (CID 46883958) is (4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide.

What is the SMILES notation for (4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide?

The canonical SMILES for (4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N=C(N)N)cc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C.

What is the InChIKey of (4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide?

The InChIKey is DFZNYFWFCYPCIR-RTUTXIKTSA-N. The full InChI is InChI=1S/C68H97N19O16S2/c1-36(2)28-50-62(100)80-45(29-41-20-24-43(90)25-21-41)55(94)65(103)87-27-13-17-49(87)61(99)82-48(57(69)95)35-104-105-68(5,6)56(84-60(98)47(30-39-14-10-9-11-15-39)81-59(97)44(77-38(4)89)16-12-26-74-66(70)71)64(102)83-54(37(3)88)63(101)75-32-51(91)79-46(31-40-18-22-42(23-19-40)78-67(72)73)58(96)76-33-52(92)85(7)34-53(93)86(50)8/h9-11,14-15,18-25,36-37,44-50,54,56,88,90H,12-13,16-17,26-35H2,1-8H3,(H2,69,95)(H,75,101)(H,76,96)(H,77,89)(H,79,91)(H,80,100)(H,81,97)(H,82,99)(H,83,102)(H,84,98)(H4,70,71,74)(H4,72,73,78)/t37-,44+,45+,46+,47+,48+,49+,50+,54+,56-/m1/s1.

What are the key properties of (4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide?

(4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide has a molecular weight of 1500.77 g/mol, XLogP of -4.04, 20 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,16S,22S,25R,30R,33S)-25-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-16-[[4-(diaminomethylideneamino)phenyl]methyl]-22-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-8,11,26,26-tetramethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,32-decaoxo-27,28-dithia-1,5,8,11,14,17,20,23,31-nonazabicyclo[31.3.0]hexatriacontane-30-carboxamide is sourced from PubChem (CID 46883958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).