[(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid

C52H68N10O17 — CID 162096013

About [(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid

[(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid (PubChem CID 162096013) has the molecular formula C52H68N10O17 and a molecular weight of 1105.17 g/mol. Its IUPAC name is [(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid.

Molecular Properties

• Compound Name: [(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid
• PubChem CID: 162096013
• Molecular Formula: C52H68N10O17
• Molecular Weight: 1105.17 g/mol
• Exact Mass: 1104.48
• IUPAC Name: [(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid
• SMILES: CC(=O)OC(C)[C@H](NC(=O)CN1CC2(CCCN2)C1=O)C(N)=O.CC(=O)OC(C)[C@H](NC(=O)CN1CC2(CCCN2C(=O)OCc2ccccc2)C1=O)C(N)=O.O=C(O)CN1CC2(CCCN2C(=O)OCc2ccccc2)C1=O
• InChI: InChI=1S/C22H28N4O7.C16H18N2O5.C14H22N4O5/c1-14(33-15(2)27)18(19(23)29)24-17(28)11-25-13-22(20(25)30)9-6-10-26(22)21(31)32-12-16-7-4-3-5-8-16;19-13(20)9-17-11-16(14(17)21)7-4-8-18(16)15(22)23-10-12-5-2-1-3-6-12;1-8(23-9(2)19)11(12(15)21)17-10(20)6-18-7-14(13(18)22)4-3-5-16-14/h3-5,7-8,14,18H,6,9-13H2,1-2H3,(H2,23,29)(H,24,28);1-3,5-6H,4,7-11H2,(H,19,20);8,11,16H,3-7H2,1-2H3,(H2,15,21)(H,17,20)/t14?,18-,22?;;8?,11-,14?/m0.0/s1
• InChIKey: ZEGFWCCEQPKGEZ-BCKXMGIYSA-N
• XLogP: -1.12
• TPSA: 366.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.17
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid?

The IUPAC name of [(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid (CID 162096013) is [(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid.

What is the SMILES notation for [(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid?

The canonical SMILES for [(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid is CC(=O)OC(C)[C@H](NC(=O)CN1CC2(CCCN2)C1=O)C(N)=O.CC(=O)OC(C)[C@H](NC(=O)CN1CC2(CCCN2C(=O)OCc2ccccc2)C1=O)C(N)=O.O=C(O)CN1CC2(CCCN2C(=O)OCc2ccccc2)C1=O.

What is the InChIKey of [(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid?

The InChIKey is ZEGFWCCEQPKGEZ-BCKXMGIYSA-N. The full InChI is InChI=1S/C22H28N4O7.C16H18N2O5.C14H22N4O5/c1-14(33-15(2)27)18(19(23)29)24-17(28)11-25-13-22(20(25)30)9-6-10-26(22)21(31)32-12-16-7-4-3-5-8-16;19-13(20)9-17-11-16(14(17)21)7-4-8-18(16)15(22)23-10-12-5-2-1-3-6-12;1-8(23-9(2)19)11(12(15)21)17-10(20)6-18-7-14(13(18)22)4-3-5-16-14/h3-5,7-8,14,18H,6,9-13H2,1-2H3,(H2,23,29)(H,24,28);1-3,5-6H,4,7-11H2,(H,19,20);8,11,16H,3-7H2,1-2H3,(H2,15,21)(H,17,20)/t14?,18-,22?;;8?,11-,14?/m0.0/s1.

What are the key properties of [(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid?

[(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid has a molecular weight of 1105.17 g/mol, XLogP of -1.12, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-amino-4-oxo-3-[[2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetyl]amino]butan-2-yl] acetate;benzyl 2-[2-[[(2S)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;2-(3-oxo-5-phenylmethoxycarbonyl-2,5-diazaspiro[3.4]octan-2-yl)acetic acid is sourced from PubChem (CID 162096013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).