2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid

C16H34N5O5P — CID 118362398

IUPAC2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid
SMILESCCC(C)[C@H](NC)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCCP(C)(=O)O
InChIInChI=1S/C16H34N5O5P/c1-5-11(2)13(18-3)15(23)21-12(7-6-8-20-16(17)24)14(22)19-9-10-27(4,25)26/h11-13,18H,5-10H2,1-4H3,(H,19,22)(H,21,23)(H,25,26)(H3,17,20,24)/t11?,12-,13-/m0/s1
InChIKeyRQRUTSYOPUAIIL-SPOOISQMSA-N
MW407.45 g/mol
LogP-0.43
Rot. Bonds13

About 2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid

2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid (PubChem CID 118362398) has the molecular formula C16H34N5O5P and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid.

Molecular Properties

Compound Name2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid
PubChem CID118362398
Molecular FormulaC16H34N5O5P
Molecular Weight407.45 g/mol
Exact Mass407.23
IUPAC Name2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid
SMILESCCC(C)[C@H](NC)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCCP(C)(=O)O
InChIInChI=1S/C16H34N5O5P/c1-5-11(2)13(18-3)15(23)21-12(7-6-8-20-16(17)24)14(22)19-9-10-27(4,25)26/h11-13,18H,5-10H2,1-4H3,(H,19,22)(H,21,23)(H,25,26)(H3,17,20,24)/t11?,12-,13-/m0/s1
InChIKeyRQRUTSYOPUAIIL-SPOOISQMSA-N
XLogP-0.43
TPSA162.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 178057919
2-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]ethyl 2,2-dimethylpropanoate;2-methylpropane
CID 142543353
4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid
CID 170093925
(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide
CID 166767033
(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
CID 155400419
(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
CID 170038657
(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate
CID 129302870
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(methylamino)ethyl]carbamate
CID 126701216
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 126596000

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid?
The IUPAC name of 2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid (CID 118362398) is 2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid.
What is the SMILES notation for 2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid?
The canonical SMILES for 2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid is CCC(C)[C@H](NC)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCCP(C)(=O)O.
What is the InChIKey of 2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid?
The InChIKey is RQRUTSYOPUAIIL-SPOOISQMSA-N. The full InChI is InChI=1S/C16H34N5O5P/c1-5-11(2)13(18-3)15(23)21-12(7-6-8-20-16(17)24)14(22)19-9-10-27(4,25)26/h11-13,18H,5-10H2,1-4H3,(H,19,22)(H,21,23)(H,25,26)(H3,17,20,24)/t11?,12-,13-/m0/s1.
What are the key properties of 2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid?
2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid has a molecular weight of 407.45 g/mol, XLogP of -0.43, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid is sourced from PubChem (CID 118362398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).