(2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide

C27H56N8O4 — CID 89221767

About (2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide

(2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide (PubChem CID 89221767) has the molecular formula C27H56N8O4 and a molecular weight of 556.80 g/mol. Its IUPAC name is (2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide
• PubChem CID: 89221767
• Molecular Formula: C27H56N8O4
• Molecular Weight: 556.80 g/mol
• Exact Mass: 556.44
• IUPAC Name: (2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide
• SMILES: CCNC(=O)CCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC)NC)NC(=O)[C@H](CCCCNC)NC
• InChI: InChI=1S/C27H56N8O4/c1-6-32-24(36)16-20-34-26(38)23(35-27(39)22(31-5)14-8-11-18-29-3)15-9-12-19-33-25(37)21(30-4)13-7-10-17-28-2/h21-23,28-31H,6-20H2,1-5H3,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/t21-,22-,23-/m0/s1
• InChIKey: BRQNWQKKHHQHTH-VABKMULXSA-N
• XLogP: -0.64
• TPSA: 164.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.80
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide?

The IUPAC name of (2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide (CID 89221767) is (2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide.

What is the SMILES notation for (2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide?

The canonical SMILES for (2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide is CCNC(=O)CCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC)NC)NC(=O)[C@H](CCCCNC)NC.

What is the InChIKey of (2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide?

The InChIKey is BRQNWQKKHHQHTH-VABKMULXSA-N. The full InChI is InChI=1S/C27H56N8O4/c1-6-32-24(36)16-20-34-26(38)23(35-27(39)22(31-5)14-8-11-18-29-3)15-9-12-19-33-25(37)21(30-4)13-7-10-17-28-2/h21-23,28-31H,6-20H2,1-5H3,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/t21-,22-,23-/m0/s1.

What are the key properties of (2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide?

(2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide has a molecular weight of 556.80 g/mol, XLogP of -0.64, 25 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide is sourced from PubChem (CID 89221767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).