[4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate

C30H41N3O7 — CID 21063230

IUPAC[4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(C(=O)N[C@@H](Cc4ccc(OC(=O)N5CCNCC5)cc4)C(=O)OC(C)C)(C3)C1)C2
InChIInChI=1S/C30H41N3O7/c1-19(2)39-25(34)24(13-20-4-6-23(7-5-20)40-28(37)33-10-8-31-9-11-33)32-26(35)29-14-21-12-22(15-29)17-30(16-21,18-29)27(36)38-3/h4-7,19,21-22,24,31H,8-18H2,1-3H3,(H,32,35)/t21?,22?,24-,29?,30?/m0/s1
InChIKeyHUBKQALJEGOZDY-ZPRLRZFOSA-N
MW555.67 g/mol
LogP2.83
Rot. Bonds8

About [4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate

[4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate (PubChem CID 21063230) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is [4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate
PubChem CID21063230
Molecular FormulaC30H41N3O7
Molecular Weight555.67 g/mol
Exact Mass555.29
IUPAC Name[4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(C(=O)N[C@@H](Cc4ccc(OC(=O)N5CCNCC5)cc4)C(=O)OC(C)C)(C3)C1)C2
InChIInChI=1S/C30H41N3O7/c1-19(2)39-25(34)24(13-20-4-6-23(7-5-20)40-28(37)33-10-8-31-9-11-33)32-26(35)29-14-21-12-22(15-29)17-30(16-21,18-29)27(36)38-3/h4-7,19,21-22,24,31H,8-18H2,1-3H3,(H,32,35)/t21?,22?,24-,29?,30?/m0/s1
InChIKeyHUBKQALJEGOZDY-ZPRLRZFOSA-N
XLogP2.83
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid
CID 88999211
(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 21063251
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate
CID 164674090
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303735
O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate
CID 174422223
[2-methoxy-4-(2-methoxycarbonyl-3-methylbutyl)phenyl] piperazine-1-carboxylate
CID 144528678
[4-[(2R)-2-[[(4S)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 10394284
[4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 90830011
[4-[(2S)-2-[(5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] piperazine-1-carboxylate;methanol
CID 91463741
(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid
CID 164674091

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate?
The IUPAC name of [4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate (CID 21063230) is [4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate.
What is the SMILES notation for [4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate?
The canonical SMILES for [4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate is COC(=O)C12CC3CC(CC(C(=O)N[C@@H](Cc4ccc(OC(=O)N5CCNCC5)cc4)C(=O)OC(C)C)(C3)C1)C2.
What is the InChIKey of [4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate?
The InChIKey is HUBKQALJEGOZDY-ZPRLRZFOSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-19(2)39-25(34)24(13-20-4-6-23(7-5-20)40-28(37)33-10-8-31-9-11-33)32-26(35)29-14-21-12-22(15-29)17-30(16-21,18-29)27(36)38-3/h4-7,19,21-22,24,31H,8-18H2,1-3H3,(H,32,35)/t21?,22?,24-,29?,30?/m0/s1.
What are the key properties of [4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate?
[4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate has a molecular weight of 555.67 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] piperazine-1-carboxylate is sourced from PubChem (CID 21063230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).