(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide

C36H56N10O7S2 — CID 90666630

About (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide

(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide (PubChem CID 90666630) has the molecular formula C36H56N10O7S2 and a molecular weight of 805.04 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
• PubChem CID: 90666630
• Molecular Formula: C36H56N10O7S2
• Molecular Weight: 805.04 g/mol
• Exact Mass: 804.38
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(N)=O
• InChI: InChI=1S/C36H56N10O7S2/c1-22(47)42-31(19-25-20-39-21-41-25)36(53)45-28(8-4-6-15-37)33(50)44-29(9-5-7-16-40-23(2)54)34(51)46-30(18-24-10-12-26(48)13-11-24)35(52)43-27(32(38)49)14-17-55-3/h10-13,20-21,27-31,48H,4-9,14-19,37H2,1-3H3,(H2,38,49)(H,39,41)(H,40,54)(H,42,47)(H,43,52)(H,44,50)(H,45,53)(H,46,51)/t27-,28-,29-,30-,31-/m0/s1
• InChIKey: MJOBRIQZHYBCLQ-QKUYTOGTSA-N
• XLogP: -0.18
• TPSA: 275.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.04
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide (CID 90666630) is (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide is CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?

The InChIKey is MJOBRIQZHYBCLQ-QKUYTOGTSA-N. The full InChI is InChI=1S/C36H56N10O7S2/c1-22(47)42-31(19-25-20-39-21-41-25)36(53)45-28(8-4-6-15-37)33(50)44-29(9-5-7-16-40-23(2)54)34(51)46-30(18-24-10-12-26(48)13-11-24)35(52)43-27(32(38)49)14-17-55-3/h10-13,20-21,27-31,48H,4-9,14-19,37H2,1-3H3,(H2,38,49)(H,39,41)(H,40,54)(H,42,47)(H,43,52)(H,44,50)(H,45,53)(H,46,51)/t27-,28-,29-,30-,31-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?

(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide has a molecular weight of 805.04 g/mol, XLogP of -0.18, 26 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 90666630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).