[4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium

C29H43N7O9SY — CID 158714566

About [4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium

[4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium (PubChem CID 158714566) has the molecular formula C29H43N7O9SY and a molecular weight of 754.68 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium
• PubChem CID: 158714566
• Molecular Formula: C29H43N7O9SY
• Molecular Weight: 754.68 g/mol
• Exact Mass: 754.19
• IUPAC Name: [4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium
• SMILES: COCCNC(=O)CCN1C(=O)CC(SC[C@H](NC(=O)[C@@H](N)CCCNC(=O)Oc2ccc(C[C@H](N)C(C)=O)cc2)C(N)=O)C1=O.[Y]
• InChI: InChI=1S/C29H43N7O9S.Y/c1-17(37)21(31)14-18-5-7-19(8-6-18)45-29(43)34-10-3-4-20(30)27(41)35-22(26(32)40)16-46-23-15-25(39)36(28(23)42)12-9-24(38)33-11-13-44-2;/h5-8,20-23H,3-4,9-16,30-31H2,1-2H3,(H2,32,40)(H,33,38)(H,34,43)(H,35,41);/t20-,21-,22-,23?;/m0./s1
• InChIKey: IJDOEIZCTBXYEM-CWMFHREOSA-N
• XLogP: -1.68
• TPSA: 255.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.68
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium?

The IUPAC name of [4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium (CID 158714566) is [4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium.

What is the SMILES notation for [4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium?

The canonical SMILES for [4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium is COCCNC(=O)CCN1C(=O)CC(SC[C@H](NC(=O)[C@@H](N)CCCNC(=O)Oc2ccc(C[C@H](N)C(C)=O)cc2)C(N)=O)C1=O.[Y].

What is the InChIKey of [4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium?

The InChIKey is IJDOEIZCTBXYEM-CWMFHREOSA-N. The full InChI is InChI=1S/C29H43N7O9S.Y/c1-17(37)21(31)14-18-5-7-19(8-6-18)45-29(43)34-10-3-4-20(30)27(41)35-22(26(32)40)16-46-23-15-25(39)36(28(23)42)12-9-24(38)33-11-13-44-2;/h5-8,20-23H,3-4,9-16,30-31H2,1-2H3,(H2,32,40)(H,33,38)(H,34,43)(H,35,41);/t20-,21-,22-,23?;/m0./s1.

What are the key properties of [4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium?

[4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium has a molecular weight of 754.68 g/mol, XLogP of -1.68, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-amino-3-oxobutyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-3-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentyl]carbamate;yttrium is sourced from PubChem (CID 158714566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).