2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide

C59H93N19O19S2 — CID 122192771

About 2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide

2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide (PubChem CID 122192771) has the molecular formula C59H93N19O19S2 and a molecular weight of 1436.64 g/mol. Its IUPAC name is 2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide
• PubChem CID: 122192771
• Molecular Formula: C59H93N19O19S2
• Molecular Weight: 1436.64 g/mol
• Exact Mass: 1435.63
• IUPAC Name: 2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
• InChI: InChI=1S/C59H93N19O19S2/c1-5-27(2)43-52(91)70-34-25-98-99-26-35(71-53(92)44(28(3)80)72-42(84)23-65-46(85)31(21-40(60)82)67-50(89)36-12-7-17-75(36)55(94)32(22-41(61)83)68-48(34)87)49(88)74-45(29(4)81)54(93)66-30(11-6-16-64-59(62)63)47(86)69-33(24-79)56(95)77-19-9-14-38(77)58(97)78-20-10-15-39(78)57(96)76-18-8-13-37(76)51(90)73-43/h27-39,43-45,79-81H,5-26H2,1-4H3,(H2,60,82)(H2,61,83)(H,65,85)(H,66,93)(H,67,89)(H,68,87)(H,69,86)(H,70,91)(H,71,92)(H,72,84)(H,73,90)(H,74,88)(H4,62,63,64)/t27-,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,43-,44-,45-/m0/s1
• InChIKey: NATJLEQCTXICKY-DNTFOILSSA-N
• XLogP: -9.56
• TPSA: 583.51 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.64
LogP ≤ 5	-9.56
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide?

The IUPAC name of 2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide (CID 122192771) is 2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide.

What is the SMILES notation for 2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide?

The canonical SMILES for 2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide?

The InChIKey is NATJLEQCTXICKY-DNTFOILSSA-N. The full InChI is InChI=1S/C59H93N19O19S2/c1-5-27(2)43-52(91)70-34-25-98-99-26-35(71-53(92)44(28(3)80)72-42(84)23-65-46(85)31(21-40(60)82)67-50(89)36-12-7-17-75(36)55(94)32(22-41(61)83)68-48(34)87)49(88)74-45(29(4)81)54(93)66-30(11-6-16-64-59(62)63)47(86)69-33(24-79)56(95)77-19-9-14-38(77)58(97)78-20-10-15-39(78)57(96)76-18-8-13-37(76)51(90)73-43/h27-39,43-45,79-81H,5-26H2,1-4H3,(H2,60,82)(H2,61,83)(H,65,85)(H,66,93)(H,67,89)(H,68,87)(H,69,86)(H,70,91)(H,71,92)(H,72,84)(H,73,90)(H,74,88)(H4,62,63,64)/t27-,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,43-,44-,45-/m0/s1.

What are the key properties of 2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide?

2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide has a molecular weight of 1436.64 g/mol, XLogP of -9.56, 13 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide is sourced from PubChem (CID 122192771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).