(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide

C62H90N12O14 — CID 58177835

About (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide

(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide (PubChem CID 58177835) has the molecular formula C62H90N12O14 and a molecular weight of 1227.47 g/mol. Its IUPAC name is (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide.

Molecular Properties

• Compound Name: (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
• PubChem CID: 58177835
• Molecular Formula: C62H90N12O14
• Molecular Weight: 1227.47 g/mol
• Exact Mass: 1226.67
• IUPAC Name: (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
• SMILES: CCCC[C@H](NC(=O)CCC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)C[C@@H](CCCN/C(N)=N/C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C62H90N12O14/c1-5-6-17-46(53(80)29-39(15-12-25-67-62(65)66-4)58(85)73-49(57(64)84)28-40-33-68-45-18-11-10-16-43(40)45)70-56(83)24-23-52(79)47(26-37-13-8-7-9-14-37)71-59(86)44(35(2)75)31-54(81)48(32-55(63)82)72-60(87)51-30-42(78)34-74(51)61(88)50(69-36(3)76)27-38-19-21-41(77)22-20-38/h10-11,16,18-22,33,35,37,39,42,44,46-51,68,75,77-78H,5-9,12-15,17,23-32,34H2,1-4H3,(H2,63,82)(H2,64,84)(H,69,76)(H,70,83)(H,71,86)(H,72,87)(H,73,85)(H3,65,66,67)/t35-,39-,42-,44+,46+,47+,48+,49+,50-,51+/m1/s1
• InChIKey: SFSHUTLAVKWUBR-VCIYRVOPSA-N
• XLogP: 0.78
• TPSA: 430.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.47
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

The IUPAC name of (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide (CID 58177835) is (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide.

What is the SMILES notation for (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

The canonical SMILES for (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide is CCCC[C@H](NC(=O)CCC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)C[C@@H](CCCN/C(N)=N/C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

The InChIKey is SFSHUTLAVKWUBR-VCIYRVOPSA-N. The full InChI is InChI=1S/C62H90N12O14/c1-5-6-17-46(53(80)29-39(15-12-25-67-62(65)66-4)58(85)73-49(57(64)84)28-40-33-68-45-18-11-10-16-43(40)45)70-56(83)24-23-52(79)47(26-37-13-8-7-9-14-37)71-59(86)44(35(2)75)31-54(81)48(32-55(63)82)72-60(87)51-30-42(78)34-74(51)61(88)50(69-36(3)76)27-38-19-21-41(77)22-20-38/h10-11,16,18-22,33,35,37,39,42,44,46-51,68,75,77-78H,5-9,12-15,17,23-32,34H2,1-4H3,(H2,63,82)(H2,64,84)(H,69,76)(H,70,83)(H,71,86)(H,72,87)(H,73,85)(H3,65,66,67)/t35-,39-,42-,44+,46+,47+,48+,49+,50-,51+/m1/s1.

What are the key properties of (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide has a molecular weight of 1227.47 g/mol, XLogP of 0.78, 36 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide is sourced from PubChem (CID 58177835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).