(2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C58H77N13O15S2 — CID 177439178

About (2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 177439178) has the molecular formula C58H77N13O15S2 and a molecular weight of 1260.46 g/mol. Its IUPAC name is (2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 177439178
• Molecular Formula: C58H77N13O15S2
• Molecular Weight: 1260.46 g/mol
• Exact Mass: 1259.51
• IUPAC Name: (2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CCCCC1NC(=O)C(CC(N)=O)NC(=O)[C@H](N)CSSCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)C([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)C(CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C58H77N13O15S2/c1-4-6-15-38-50(77)65-40(22-32-17-19-34(73)20-18-32)51(78)66-39(21-31-12-8-7-9-13-31)52(79)69-44(27-72)55(82)67-42(25-47(61)75)54(81)71-48(30(3)5-2)57(84)70-45(29-88-87-28-36(59)49(76)64-41(24-46(60)74)53(80)63-38)56(83)68-43(58(85)86)23-33-26-62-37-16-11-10-14-35(33)37/h7-14,16-20,26,30,36,38-45,48,62,72-73H,4-6,15,21-25,27-29,59H2,1-3H3,(H2,60,74)(H2,61,75)(H,63,80)(H,64,76)(H,65,77)(H,66,78)(H,67,82)(H,68,83)(H,69,79)(H,70,84)(H,71,81)(H,85,86)/t30-,36+,38?,39-,40?,41?,42-,43-,44?,45?,48?/m0/s1
• InChIKey: GXZCLSWAIZXDRG-NJSNCSSFSA-N
• XLogP: -1.95
• TPSA: 467.65 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.46
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 177439178) is (2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCCCC1NC(=O)C(CC(N)=O)NC(=O)[C@H](N)CSSCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)C([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)C(CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of (2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is GXZCLSWAIZXDRG-NJSNCSSFSA-N. The full InChI is InChI=1S/C58H77N13O15S2/c1-4-6-15-38-50(77)65-40(22-32-17-19-34(73)20-18-32)51(78)66-39(21-31-12-8-7-9-13-31)52(79)69-44(27-72)55(82)67-42(25-47(61)75)54(81)71-48(30(3)5-2)57(84)70-45(29-88-87-28-36(59)49(76)64-41(24-46(60)74)53(80)63-38)56(83)68-43(58(85)86)23-33-26-62-37-16-11-10-14-35(33)37/h7-14,16-20,26,30,36,38-45,48,62,72-73H,4-6,15,21-25,27-29,59H2,1-3H3,(H2,60,74)(H2,61,75)(H,63,80)(H,64,76)(H,65,77)(H,66,78)(H,67,82)(H,68,83)(H,69,79)(H,70,84)(H,71,81)(H,85,86)/t30-,36+,38?,39-,40?,41?,42-,43-,44?,45?,48?/m0/s1.

What are the key properties of (2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1260.46 g/mol, XLogP of -1.95, 19 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(10S,16S,28S)-28-amino-10,25-bis(2-amino-2-oxoethyl)-16-benzyl-7-[(2S)-butan-2-yl]-22-butyl-13-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 177439178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).