(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C20H30N4O5 — CID 11937738

IUPAC(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C20H30N4O5/c21-10-2-1-4-16(20(28)29)23-18(26)17-5-3-11-24(17)19(27)15(22)12-13-6-8-14(25)9-7-13/h6-9,15-17,25H,1-5,10-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17-/m0/s1
InChIKeyMNWINJDPGBNOED-ULQDDVLXSA-N
MW406.48 g/mol
LogP-0.05
Rot. Bonds10

About (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 11937738) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID11937738
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C20H30N4O5/c21-10-2-1-4-16(20(28)29)23-18(26)17-5-3-11-24(17)19(27)15(22)12-13-6-8-14(25)9-7-13/h6-9,15-17,25H,1-5,10-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17-/m0/s1
InChIKeyMNWINJDPGBNOED-ULQDDVLXSA-N
XLogP-0.05
TPSA158.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19954668
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 73354578
(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 101002561
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18309740
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18309727
(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 175855573
2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 19954653
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 14681104
6-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18297368
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 71575982
2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18750924
(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 25128099

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 11937738) is (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is MNWINJDPGBNOED-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H30N4O5/c21-10-2-1-4-16(20(28)29)23-18(26)17-5-3-11-24(17)19(27)15(22)12-13-6-8-14(25)9-7-13/h6-9,15-17,25H,1-5,10-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 406.48 g/mol, XLogP of -0.05, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 11937738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).