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

C29H56N6O10 — CID 73345460

IUPAC(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(diethylamino)-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
SMILESCCN(CC)C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C
InChIInChI=1S/C29H56N6O10/c1-7-35(8-2)29(45)18(11-9-10-12-30)32-21(38)14-31-26(42)19(13-16(3)4)33-27(43)22(17(5)6)34-28(44)25(41)24(40)23(39)20(37)15-36/h16-20,22-25,36-37,39-41H,7-15,30H2,1-6H3,(H,31,42)(H,32,38)(H,33,43)(H,34,44)/t18-,19-,20+,22-,23+,24-,25+/m0/s1
InChIKeyKTMANRJYGKMVPN-XNHGJBDGSA-N
MW648.80 g/mol
LogP-3.31
Rot. Bonds22

About (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(diethylamino)-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-(diethylamino)-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 73345460) has the molecular formula C29H56N6O10 and a molecular weight of 648.80 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(diethylamino)-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-(diethylamino)-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 CID73345460
Molecular FormulaC29H56N6O10
Molecular Weight648.80 g/mol
Exact Mass648.41
IUPAC Name(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(diethylamino)-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
SMILESCCN(CC)C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C
InChIInChI=1S/C29H56N6O10/c1-7-35(8-2)29(45)18(11-9-10-12-30)32-21(38)14-31-26(42)19(13-16(3)4)33-27(43)22(17(5)6)34-28(44)25(41)24(40)23(39)20(37)15-36/h16-20,22-25,36-37,39-41H,7-15,30H2,1-6H3,(H,31,42)(H,32,38)(H,33,43)(H,34,44)/t18-,19-,20+,22-,23+,24-,25+/m0/s1
InChIKeyKTMANRJYGKMVPN-XNHGJBDGSA-N
XLogP-3.31
TPSA263.88 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 5-3.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(diethylamino)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(diethylamino)-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-(diethylamino)-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 73345460) is (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(diethylamino)-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-(diethylamino)-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-(diethylamino)-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 CCN(CC)C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C.
What is the InChIKey of (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(diethylamino)-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 KTMANRJYGKMVPN-XNHGJBDGSA-N. The full InChI is InChI=1S/C29H56N6O10/c1-7-35(8-2)29(45)18(11-9-10-12-30)32-21(38)14-31-26(42)19(13-16(3)4)33-27(43)22(17(5)6)34-28(44)25(41)24(40)23(39)20(37)15-36/h16-20,22-25,36-37,39-41H,7-15,30H2,1-6H3,(H,31,42)(H,32,38)(H,33,43)(H,34,44)/t18-,19-,20+,22-,23+,24-,25+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(diethylamino)-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-(diethylamino)-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 648.80 g/mol, XLogP of -3.31, 22 rotatable bonds, 10 hydrogen bond donors, and 11 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-(diethylamino)-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 73345460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).