(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide

C22H33N5O5 — CID 162664675

IUPAC(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C22H33N5O5/c1-14(20(24)30)25-21(31)17(5-2-3-11-23)26-22(32)18-6-4-12-27(18)19(29)13-15-7-9-16(28)10-8-15/h7-10,14,17-18,28H,2-6,11-13,23H2,1H3,(H2,24,30)(H,25,31)(H,26,32)/t14-,17-,18-/m0/s1
InChIKeyAYRJVZXDXGHMLI-WBAXXEDZSA-N
MW447.54 g/mol
LogP-0.47
Rot. Bonds11

About (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 162664675) has the molecular formula C22H33N5O5 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide
PubChem CID162664675
Molecular FormulaC22H33N5O5
Molecular Weight447.54 g/mol
Exact Mass447.25
IUPAC Name(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C22H33N5O5/c1-14(20(24)30)25-21(31)17(5-2-3-11-23)26-22(32)18-6-4-12-27(18)19(29)13-15-7-9-16(28)10-8-15/h7-10,14,17-18,28H,2-6,11-13,23H2,1H3,(H2,24,30)(H,25,31)(H,26,32)/t14-,17-,18-/m0/s1
InChIKeyAYRJVZXDXGHMLI-WBAXXEDZSA-N
XLogP-0.47
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 5-0.47
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide (CID 162664675) is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is AYRJVZXDXGHMLI-WBAXXEDZSA-N. The full InChI is InChI=1S/C22H33N5O5/c1-14(20(24)30)25-21(31)17(5-2-3-11-23)26-22(32)18-6-4-12-27(18)19(29)13-15-7-9-16(28)10-8-15/h7-10,14,17-18,28H,2-6,11-13,23H2,1H3,(H2,24,30)(H,25,31)(H,26,32)/t14-,17-,18-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of -0.47, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162664675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).