ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

C30H58N5O11P — CID 144554703

IUPACethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
SMILESCC.CC/C=C(N)/N=C(OC)\C(/N=C/C[C@@H](O)C(O)C(COP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)OCC(=O)OC)OC)=C(/C)N
InChIInChI=1S/C28H52N5O11P.C2H6/c1-10-11-23(30)32-27(41-9)25(19(6)29)31-13-12-21(34)26(36)22(39-7)15-42-45(38,43-16-24(35)40-8)33-20(14-17(2)3)28(37)44-18(4)5;1-2/h11,13,17-18,20-22,26,34,36H,10,12,14-16,29-30H2,1-9H3,(H,33,38);1-2H3/b23-11+,25-19-,31-13+,32-27+;/t20-,21+,22?,26?,45?;/m0./s1
InChIKeyASLPZKQZTYWALZ-PEITVOACSA-N
MW695.79 g/mol
LogP2.93
Rot. Bonds21

About ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 144554703) has the molecular formula C30H58N5O11P and a molecular weight of 695.79 g/mol. Its IUPAC name is ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
PubChem CID144554703
Molecular FormulaC30H58N5O11P
Molecular Weight695.79 g/mol
Exact Mass695.39
IUPAC Nameethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
SMILESCC.CC/C=C(N)/N=C(OC)\C(/N=C/C[C@@H](O)C(O)C(COP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)OCC(=O)OC)OC)=C(/C)N
InChIInChI=1S/C28H52N5O11P.C2H6/c1-10-11-23(30)32-27(41-9)25(19(6)29)31-13-12-21(34)26(36)22(39-7)15-42-45(38,43-16-24(35)40-8)33-20(14-17(2)3)28(37)44-18(4)5;1-2/h11,13,17-18,20-22,26,34,36H,10,12,14-16,29-30H2,1-9H3,(H,33,38);1-2H3/b23-11+,25-19-,31-13+,32-27+;/t20-,21+,22?,26?,45?;/m0./s1
InChIKeyASLPZKQZTYWALZ-PEITVOACSA-N
XLogP2.93
TPSA235.84 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.79
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?
The IUPAC name of ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (CID 144554703) is ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is CC.CC/C=C(N)/N=C(OC)\C(/N=C/C[C@@H](O)C(O)C(COP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)OCC(=O)OC)OC)=C(/C)N.
What is the InChIKey of ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?
The InChIKey is ASLPZKQZTYWALZ-PEITVOACSA-N. The full InChI is InChI=1S/C28H52N5O11P.C2H6/c1-10-11-23(30)32-27(41-9)25(19(6)29)31-13-12-21(34)26(36)22(39-7)15-42-45(38,43-16-24(35)40-8)33-20(14-17(2)3)28(37)44-18(4)5;1-2/h11,13,17-18,20-22,26,34,36H,10,12,14-16,29-30H2,1-9H3,(H,33,38);1-2H3/b23-11+,25-19-,31-13+,32-27+;/t20-,21+,22?,26?,45?;/m0./s1.
What are the key properties of ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?
ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 695.79 g/mol, XLogP of 2.93, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl (2S)-2-[[[(4R)-6-[(Z,1E)-3-amino-1-[(E)-1-aminobut-1-enyl]imino-1-methoxybut-2-en-2-yl]imino-3,4-dihydroxy-2-methoxyhexoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 144554703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).