(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(1,3-dihydroxypropan-2-ylamino)-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

C28H54N6O12 — CID 73354555

About (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-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 73354555) has the molecular formula C28H54N6O12 and a molecular weight of 666.77 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-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: 73354555
• Molecular Formula: C28H54N6O12
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.38
• IUPAC Name: (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(1,3-dihydroxypropan-2-ylamino)-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)NC(CO)CO
• InChI: InChI=1S/C28H54N6O12/c1-14(2)9-18(33-27(45)21(15(3)4)34-28(46)24(42)23(41)22(40)19(38)13-37)25(43)30-10-20(39)32-17(7-5-6-8-29)26(44)31-16(11-35)12-36/h14-19,21-24,35-38,40-42H,5-13,29H2,1-4H3,(H,30,43)(H,31,44)(H,32,39)(H,33,45)(H,34,46)/t17-,18-,19+,21-,22+,23-,24+/m0/s1
• InChIKey: FLUJKDUKFBGMTC-LUUIFRLDSA-N
• XLogP: -5.71
• TPSA: 313.13 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	-5.71
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-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 73354555) is (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-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)NC(CO)CO.

What is the InChIKey of (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(1,3-dihydroxypropan-2-ylamino)-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 FLUJKDUKFBGMTC-LUUIFRLDSA-N. The full InChI is InChI=1S/C28H54N6O12/c1-14(2)9-18(33-27(45)21(15(3)4)34-28(46)24(42)23(41)22(40)19(38)13-37)25(43)30-10-20(39)32-17(7-5-6-8-29)26(44)31-16(11-35)12-36/h14-19,21-24,35-38,40-42H,5-13,29H2,1-4H3,(H,30,43)(H,31,44)(H,32,39)(H,33,45)(H,34,46)/t17-,18-,19+,21-,22+,23-,24+/m0/s1.

What are the key properties of (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-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 666.77 g/mol, XLogP of -5.71, 23 rotatable bonds, 13 hydrogen bond donors, and 13 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-(1,3-dihydroxypropan-2-ylamino)-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 73354555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).