(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide

C29H56N6O11 — CID 73345459

About (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide

(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 73345459) has the molecular formula C29H56N6O11 and a molecular weight of 664.80 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
• PubChem CID: 73345459
• Molecular Formula: C29H56N6O11
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.40
• IUPAC Name: (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)CCO
• InChI: InChI=1S/C29H56N6O11/c1-15(2)12-19(34-28(45)22(16(3)4)35-29(46)25(42)24(41)23(40)20(38)14-37)26(43)31-13-21(39)33-18(8-6-7-10-30)27(44)32-17(5)9-11-36/h15-20,22-25,36-38,40-42H,6-14,30H2,1-5H3,(H,31,43)(H,32,44)(H,33,39)(H,34,45)(H,35,46)/t17-,18+,19+,20-,22+,23-,24+,25-/m1/s1
• InChIKey: KCWVGKJCZLKQJI-DIIZTWDWSA-N
• XLogP: -4.29
• TPSA: 292.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide?

The IUPAC name of (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide (CID 73345459) is (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide.

What is the SMILES notation for (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide?

The canonical SMILES for (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)CCO.

What is the InChIKey of (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide?

The InChIKey is KCWVGKJCZLKQJI-DIIZTWDWSA-N. The full InChI is InChI=1S/C29H56N6O11/c1-15(2)12-19(34-28(45)22(16(3)4)35-29(46)25(42)24(41)23(40)20(38)14-37)26(43)31-13-21(39)33-18(8-6-7-10-30)27(44)32-17(5)9-11-36/h15-20,22-25,36-38,40-42H,6-14,30H2,1-5H3,(H,31,43)(H,32,44)(H,33,39)(H,34,45)(H,35,46)/t17-,18+,19+,20-,22+,23-,24+,25-/m1/s1.

What are the key properties of (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide?

(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 664.80 g/mol, XLogP of -4.29, 23 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 73345459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).