(E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid

C36H42N4O6 — CID 14802525

IUPAC(E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid
SMILESC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1
InChIInChI=1S/C36H42N4O6/c1-36(19-27-20-37-30-10-6-5-9-29(27)30,40-35(45)46-33-25-14-23-13-24(16-25)17-26(33)15-23)34(44)39-28(18-22-7-3-2-4-8-22)21-38-31(41)11-12-32(42)43/h2-12,20,23-26,28,33,37H,13-19,21H2,1H3,(H,38,41)(H,39,44)(H,40,45)(H,42,43)/b12-11+/t23?,24?,25?,26?,28-,33?,36+/m0/s1
InChIKeySBBCWLUBBJWDTN-PKIUTDBJSA-N
MW626.75 g/mol
LogP4.50
Rot. Bonds12

About (E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid (PubChem CID 14802525) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is (E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid
PubChem CID14802525
Molecular FormulaC36H42N4O6
Molecular Weight626.75 g/mol
Exact Mass626.31
IUPAC Name(E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid
SMILESC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1
InChIInChI=1S/C36H42N4O6/c1-36(19-27-20-37-30-10-6-5-9-29(27)30,40-35(45)46-33-25-14-23-13-24(16-25)17-26(33)15-23)34(44)39-28(18-22-7-3-2-4-8-22)21-38-31(41)11-12-32(42)43/h2-12,20,23-26,28,33,37H,13-19,21H2,1H3,(H,38,41)(H,39,44)(H,40,45)(H,42,43)/b12-11+/t23?,24?,25?,26?,28-,33?,36+/m0/s1
InChIKeySBBCWLUBBJWDTN-PKIUTDBJSA-N
XLogP4.50
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.75
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid (CID 14802525) is (E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid is C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1.
What is the InChIKey of (E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is SBBCWLUBBJWDTN-PKIUTDBJSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-36(19-27-20-37-30-10-6-5-9-29(27)30,40-35(45)46-33-25-14-23-13-24(16-25)17-26(33)15-23)34(44)39-28(18-22-7-3-2-4-8-22)21-38-31(41)11-12-32(42)43/h2-12,20,23-26,28,33,37H,13-19,21H2,1H3,(H,38,41)(H,39,44)(H,40,45)(H,42,43)/b12-11+/t23?,24?,25?,26?,28-,33?,36+/m0/s1.
What are the key properties of (E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 626.75 g/mol, XLogP of 4.50, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 14802525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).