(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide

C31H52N8O7 — CID 134825829

About (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide

(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide (PubChem CID 134825829) has the molecular formula C31H52N8O7 and a molecular weight of 648.81 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
• PubChem CID: 134825829
• Molecular Formula: C31H52N8O7
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.40
• IUPAC Name: (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
• SMILES: CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(C)=O
• InChI: InChI=1S/C31H52N8O7/c1-5-34-29(44)24(10-6-8-16-32)38-27(42)19(2)36-31(46)26(18-22-12-14-23(41)15-13-22)39-28(43)20(3)35-30(45)25(37-21(4)40)11-7-9-17-33/h12-15,19-20,24-26,41H,5-11,16-18,32-33H2,1-4H3,(H,34,44)(H,35,45)(H,36,46)(H,37,40)(H,38,42)(H,39,43)/t19-,20-,24-,25-,26-/m0/s1
• InChIKey: DWYYPBKKRHFXJA-RAAUGIHRSA-N
• XLogP: -1.19
• TPSA: 246.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide (CID 134825829) is (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide is CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(C)=O.

What is the InChIKey of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

The InChIKey is DWYYPBKKRHFXJA-RAAUGIHRSA-N. The full InChI is InChI=1S/C31H52N8O7/c1-5-34-29(44)24(10-6-8-16-32)38-27(42)19(2)36-31(46)26(18-22-12-14-23(41)15-13-22)39-28(43)20(3)35-30(45)25(37-21(4)40)11-7-9-17-33/h12-15,19-20,24-26,41H,5-11,16-18,32-33H2,1-4H3,(H,34,44)(H,35,45)(H,36,46)(H,37,40)(H,38,42)(H,39,43)/t19-,20-,24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide has a molecular weight of 648.81 g/mol, XLogP of -1.19, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 134825829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).