(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane

C59H84N16O21S6 — CID 169442933

About (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane

(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane (PubChem CID 169442933) has the molecular formula C59H84N16O21S6 and a molecular weight of 1545.81 g/mol. Its IUPAC name is (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane
• PubChem CID: 169442933
• Molecular Formula: C59H84N16O21S6
• Molecular Weight: 1545.81 g/mol
• Exact Mass: 1544.43
• IUPAC Name: (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane
• SMILES: C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC=O)CSSC[C@H](N)C(=O)N[C@H]2CSSC[C@H](NC1=O)C(=O)NC([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC2=O.N
• InChI: InChI=1S/C59H81N15O21S6.H3N/c1-28-48(83)71-42-26-101-100-25-41(72-49(84)34(60)22-97-99-23-39(64-27-75)52(87)69-37(20-44(61)79)58(93)74-16-3-4-43(74)56(91)65-28)54(89)67-35(13-14-46(81)82)51(86)68-36(18-30-5-9-32(77)10-6-30)50(85)62-15-17-96-98-24-40(66-45(80)21-63-57(92)47(29(2)76)73-55(42)90)53(88)70-38(59(94)95)19-31-7-11-33(78)12-8-31;/h5-12,27-29,34-43,47,76-78H,3-4,13-26,60H2,1-2H3,(H2,61,79)(H,62,85)(H,63,92)(H,64,75)(H,65,91)(H,66,80)(H,67,89)(H,68,86)(H,69,87)(H,70,88)(H,71,83)(H,72,84)(H,73,90)(H,81,82)(H,94,95);1H3/t28-,29+,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,47?;/m0./s1
• InChIKey: FJZWXKAYQULAAE-RMXHOSDCSA-N
• XLogP: -5.53
• TPSA: 608.91 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.81
LogP ≤ 5	-5.53
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane?

The IUPAC name of (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane (CID 169442933) is (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane.

What is the SMILES notation for (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane?

The canonical SMILES for (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane is C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC=O)CSSC[C@H](N)C(=O)N[C@H]2CSSC[C@H](NC1=O)C(=O)NC([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC2=O.N.

What is the InChIKey of (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane?

The InChIKey is FJZWXKAYQULAAE-RMXHOSDCSA-N. The full InChI is InChI=1S/C59H81N15O21S6.H3N/c1-28-48(83)71-42-26-101-100-25-41(72-49(84)34(60)22-97-99-23-39(64-27-75)52(87)69-37(20-44(61)79)58(93)74-16-3-4-43(74)56(91)65-28)54(89)67-35(13-14-46(81)82)51(86)68-36(18-30-5-9-32(77)10-6-30)50(85)62-15-17-96-98-24-40(66-45(80)21-63-57(92)47(29(2)76)73-55(42)90)53(88)70-38(59(94)95)19-31-7-11-33(78)12-8-31;/h5-12,27-29,34-43,47,76-78H,3-4,13-26,60H2,1-2H3,(H2,61,79)(H,62,85)(H,63,92)(H,64,75)(H,65,91)(H,66,80)(H,67,89)(H,68,86)(H,69,87)(H,70,88)(H,71,83)(H,72,84)(H,73,90)(H,81,82)(H,94,95);1H3/t28-,29+,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,47?;/m0./s1.

What are the key properties of (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane?

(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane has a molecular weight of 1545.81 g/mol, XLogP of -5.53, 15 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-16-formamido-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46-undecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45-undecazatricyclo[22.22.4.07,11]pentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid;azane is sourced from PubChem (CID 169442933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).