2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid

C63H87N15O20S2 — CID 58904002

About 2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid

2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid (PubChem CID 58904002) has the molecular formula C63H87N15O20S2 and a molecular weight of 1438.61 g/mol. Its IUPAC name is 2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid
• PubChem CID: 58904002
• Molecular Formula: C63H87N15O20S2
• Molecular Weight: 1438.61 g/mol
• Exact Mass: 1437.57
• IUPAC Name: 2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid
• SMILES: CC(=O)NCC(NC(C)=O)C(=O)NCCN(CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C)NC(=O)[C@H](C(C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C63H87N15O20S2/c1-32(2)21-45(69-50(85)28-76(51(86)29-77-27-33(3)54(89)75-63(77)98)20-18-64-56(91)46(68-37(7)81)25-65-36(6)80)62(97)78-19-8-9-48(78)60(95)73-47-31-100-99-30-34(4)67-61(96)53(35(5)79)74-49(84)26-66-55(90)42(22-38-10-14-40(82)15-11-38)70-57(92)43(23-39-12-16-41(83)17-13-39)71-58(93)44(24-52(87)88)72-59(47)94/h10-17,27,32,34-35,42-48,53,79,82-83H,8-9,18-26,28-31H2,1-7H3,(H,64,91)(H,65,80)(H,66,90)(H,67,96)(H,68,81)(H,69,85)(H,70,92)(H,71,93)(H,72,94)(H,73,95)(H,74,84)(H,87,88)(H,75,89,98)/t34-,35?,42+,43+,44+,45+,46?,47+,48+,53+/m1/s1
• InChIKey: WJJLITZRTJFOPJ-IEKOLKMGSA-N
• XLogP: -4.86
• TPSA: 513.57 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.61
LogP ≤ 5	-4.86
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid?

The IUPAC name of 2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid (CID 58904002) is 2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid.

What is the SMILES notation for 2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid?

The canonical SMILES for 2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid is CC(=O)NCC(NC(C)=O)C(=O)NCCN(CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C)NC(=O)[C@H](C(C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of 2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid?

The InChIKey is WJJLITZRTJFOPJ-IEKOLKMGSA-N. The full InChI is InChI=1S/C63H87N15O20S2/c1-32(2)21-45(69-50(85)28-76(51(86)29-77-27-33(3)54(89)75-63(77)98)20-18-64-56(91)46(68-37(7)81)25-65-36(6)80)62(97)78-19-8-9-48(78)60(95)73-47-31-100-99-30-34(4)67-61(96)53(35(5)79)74-49(84)26-66-55(90)42(22-38-10-14-40(82)15-11-38)70-57(92)43(23-39-12-16-41(83)17-13-39)71-58(93)44(24-52(87)88)72-59(47)94/h10-17,27,32,34-35,42-48,53,79,82-83H,8-9,18-26,28-31H2,1-7H3,(H,64,91)(H,65,80)(H,66,90)(H,67,96)(H,68,81)(H,69,85)(H,70,92)(H,71,93)(H,72,94)(H,73,95)(H,74,84)(H,87,88)(H,75,89,98)/t34-,35?,42+,43+,44+,45+,46?,47+,48+,53+/m1/s1.

What are the key properties of 2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid?

2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid has a molecular weight of 1438.61 g/mol, XLogP of -4.86, 24 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-(2,3-diacetamidopropanoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]acetic acid is sourced from PubChem (CID 58904002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).