methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C32H51N5O5 — CID 6323324

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC([C@H](C)NC(=O)[C@H](C)N)=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C
InChIInChI=1S/C32H51N5O5/c1-19(2)27(31(40)36-28(20(3)4)32(41)42-8)35-30(39)23(7)37-15-14-26(22(6)34-29(38)21(5)33)17-25(18-37)16-24-12-10-9-11-13-24/h9-13,17,19-23,25,27-28H,14-16,18,33H2,1-8H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22-,23-,25+,27-,28-/m0/s1
InChIKeyAAROLUGLGDXGEZ-CFILSVQKSA-N
MW585.79 g/mol
LogP2.17
Rot. Bonds13

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 6323324) has the molecular formula C32H51N5O5 and a molecular weight of 585.79 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID6323324
Molecular FormulaC32H51N5O5
Molecular Weight585.79 g/mol
Exact Mass585.39
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC([C@H](C)NC(=O)[C@H](C)N)=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C
InChIInChI=1S/C32H51N5O5/c1-19(2)27(31(40)36-28(20(3)4)32(41)42-8)35-30(39)23(7)37-15-14-26(22(6)34-29(38)21(5)33)17-25(18-37)16-24-12-10-9-11-13-24/h9-13,17,19-23,25,27-28H,14-16,18,33H2,1-8H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22-,23-,25+,27-,28-/m0/s1
InChIKeyAAROLUGLGDXGEZ-CFILSVQKSA-N
XLogP2.17
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.79
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 6323324) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC([C@H](C)NC(=O)[C@H](C)N)=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is AAROLUGLGDXGEZ-CFILSVQKSA-N. The full InChI is InChI=1S/C32H51N5O5/c1-19(2)27(31(40)36-28(20(3)4)32(41)42-8)35-30(39)23(7)37-15-14-26(22(6)34-29(38)21(5)33)17-25(18-37)16-24-12-10-9-11-13-24/h9-13,17,19-23,25,27-28H,14-16,18,33H2,1-8H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22-,23-,25+,27-,28-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 585.79 g/mol, XLogP of 2.17, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-benzyl-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 6323324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).