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

C27H52N6O10 — CID 73353030

IUPAC(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(ethylamino)-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
SMILESCCNC(=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/C27H52N6O10/c1-6-29-24(40)16(9-7-8-10-28)31-19(36)12-30-25(41)17(11-14(2)3)32-26(42)20(15(4)5)33-27(43)23(39)22(38)21(37)18(35)13-34/h14-18,20-23,34-35,37-39H,6-13,28H2,1-5H3,(H,29,40)(H,30,41)(H,31,36)(H,32,42)(H,33,43)/t16-,17-,18+,20-,21+,22-,23+/m0/s1
InChIKeyLJDJUTISHBMCCV-YJCZMGKZSA-N
MW620.75 g/mol
LogP-4.04
Rot. Bonds21

About (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(ethylamino)-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-(ethylamino)-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 73353030) has the molecular formula C27H52N6O10 and a molecular weight of 620.75 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(ethylamino)-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-(ethylamino)-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 CID73353030
Molecular FormulaC27H52N6O10
Molecular Weight620.75 g/mol
Exact Mass620.37
IUPAC Name(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(ethylamino)-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
SMILESCCNC(=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/C27H52N6O10/c1-6-29-24(40)16(9-7-8-10-28)31-19(36)12-30-25(41)17(11-14(2)3)32-26(42)20(15(4)5)33-27(43)23(39)22(38)21(37)18(35)13-34/h14-18,20-23,34-35,37-39H,6-13,28H2,1-5H3,(H,29,40)(H,30,41)(H,31,36)(H,32,42)(H,33,43)/t16-,17-,18+,20-,21+,22-,23+/m0/s1
InChIKeyLJDJUTISHBMCCV-YJCZMGKZSA-N
XLogP-4.04
TPSA272.67 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 5-4.04
H-Bond Donors ≤ 511
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-(ethylamino)-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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(ethylamino)-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-(ethylamino)-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 73353030) is (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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 CCNC(=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-(ethylamino)-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 LJDJUTISHBMCCV-YJCZMGKZSA-N. The full InChI is InChI=1S/C27H52N6O10/c1-6-29-24(40)16(9-7-8-10-28)31-19(36)12-30-25(41)17(11-14(2)3)32-26(42)20(15(4)5)33-27(43)23(39)22(38)21(37)18(35)13-34/h14-18,20-23,34-35,37-39H,6-13,28H2,1-5H3,(H,29,40)(H,30,41)(H,31,36)(H,32,42)(H,33,43)/t16-,17-,18+,20-,21+,22-,23+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(ethylamino)-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-(ethylamino)-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 620.75 g/mol, XLogP of -4.04, 21 rotatable bonds, 11 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-(ethylamino)-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 73353030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).