[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate

C19H29N5O6 — CID 143394050

IUPAC[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
SMILESCC(C)[C@H](N)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)O)cc1
InChIInChI=1S/C19H29N5O6/c1-11(2)15(20)17(26)24-14(4-3-9-22-18(21)27)16(25)23-13-7-5-12(6-8-13)10-30-19(28)29/h5-8,11,14-15H,3-4,9-10,20H2,1-2H3,(H,23,25)(H,24,26)(H,28,29)(H3,21,22,27)/t14?,15-/m0/s1
InChIKeyCMPUQINFJKVRNN-LOACHALJSA-N
MW423.47 g/mol
LogP0.74
Rot. Bonds11

About [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate

[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate (PubChem CID 143394050) has the molecular formula C19H29N5O6 and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
PubChem CID143394050
Molecular FormulaC19H29N5O6
Molecular Weight423.47 g/mol
Exact Mass423.21
IUPAC Name[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
SMILESCC(C)[C@H](N)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)O)cc1
InChIInChI=1S/C19H29N5O6/c1-11(2)15(20)17(26)24-14(4-3-9-22-18(21)27)16(25)23-13-7-5-12(6-8-13)10-30-19(28)29/h5-8,11,14-15H,3-4,9-10,20H2,1-2H3,(H,23,25)(H,24,26)(H,28,29)(H3,21,22,27)/t14?,15-/m0/s1
InChIKeyCMPUQINFJKVRNN-LOACHALJSA-N
XLogP0.74
TPSA185.87 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
CID 90070627
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate
CID 145243994
3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 129195686
(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 139378977
CID 174022503
CID 174022503
[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 59800805
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
CID 178034027
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl methylsulfanylformate
CID 170203087
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129102134

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate?
The IUPAC name of [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate (CID 143394050) is [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate.
What is the SMILES notation for [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate?
The canonical SMILES for [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate is CC(C)[C@H](N)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)O)cc1.
What is the InChIKey of [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate?
The InChIKey is CMPUQINFJKVRNN-LOACHALJSA-N. The full InChI is InChI=1S/C19H29N5O6/c1-11(2)15(20)17(26)24-14(4-3-9-22-18(21)27)16(25)23-13-7-5-12(6-8-13)10-30-19(28)29/h5-8,11,14-15H,3-4,9-10,20H2,1-2H3,(H,23,25)(H,24,26)(H,28,29)(H3,21,22,27)/t14?,15-/m0/s1.
What are the key properties of [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate?
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate has a molecular weight of 423.47 g/mol, XLogP of 0.74, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate is sourced from PubChem (CID 143394050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).