methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate

C19H32N4O8S — CID 170205804

IUPACmethyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate
SMILESCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)OCC)C(=O)OC
InChIInChI=1S/C19H32N4O8S/c1-4-6-7-8-15(24)21-13(19(28)30-3)9-10-16(25)22-14(12-32-23-29)18(27)20-11-17(26)31-5-2/h13-14H,4-12H2,1-3H3,(H,20,27)(H,21,24)(H,22,25)/t13-,14-/m0/s1
InChIKeyQVKHYSILDKVEHY-KBPBESRZSA-N
MW476.55 g/mol
LogP0.58
Rot. Bonds17

About methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate

methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate (PubChem CID 170205804) has the molecular formula C19H32N4O8S and a molecular weight of 476.55 g/mol. Its IUPAC name is methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate
PubChem CID170205804
Molecular FormulaC19H32N4O8S
Molecular Weight476.55 g/mol
Exact Mass476.19
IUPAC Namemethyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate
SMILESCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)OCC)C(=O)OC
InChIInChI=1S/C19H32N4O8S/c1-4-6-7-8-15(24)21-13(19(28)30-3)9-10-16(25)22-14(12-32-23-29)18(27)20-11-17(26)31-5-2/h13-14H,4-12H2,1-3H3,(H,20,27)(H,21,24)(H,22,25)/t13-,14-/m0/s1
InChIKeyQVKHYSILDKVEHY-KBPBESRZSA-N
XLogP0.58
TPSA169.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
(2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid
CID 87191915
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
[5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
CID 160856720
[5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium
CID 138521724
[5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138532286
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 101231922
[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138521870
ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
CID 145415933

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate (CID 170205804) is methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate is CCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)OCC)C(=O)OC.
What is the InChIKey of methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate?
The InChIKey is QVKHYSILDKVEHY-KBPBESRZSA-N. The full InChI is InChI=1S/C19H32N4O8S/c1-4-6-7-8-15(24)21-13(19(28)30-3)9-10-16(25)22-14(12-32-23-29)18(27)20-11-17(26)31-5-2/h13-14H,4-12H2,1-3H3,(H,20,27)(H,21,24)(H,22,25)/t13-,14-/m0/s1.
What are the key properties of methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate?
methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate has a molecular weight of 476.55 g/mol, XLogP of 0.58, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate is sourced from PubChem (CID 170205804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).