[4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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

C29H45N9O9S — CID 130232766

About [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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

[4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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 (PubChem CID 130232766) has the molecular formula C29H45N9O9S and a molecular weight of 695.80 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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
• PubChem CID: 130232766
• Molecular Formula: C29H45N9O9S
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.31
• IUPAC Name: [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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
• SMILES: COCCNC(=O)CCN1C(=O)CC(SC[C@H](NC(=O)[C@@H](N)CCCNC(=O)Oc2ccc(C[C@H](N)C(=O)NCN)cc2)C(N)=O)C1=O
• InChI: InChI=1S/C29H45N9O9S/c1-46-12-10-34-23(39)8-11-38-24(40)14-22(28(38)44)48-15-21(25(33)41)37-27(43)19(31)3-2-9-35-29(45)47-18-6-4-17(5-7-18)13-20(32)26(42)36-16-30/h4-7,19-22H,2-3,8-16,30-32H2,1H3,(H2,33,41)(H,34,39)(H,35,45)(H,36,42)(H,37,43)/t19-,20-,21-,22?/m0/s1
• InChIKey: YOGJZOHSFSSZTH-RQLHVLPXSA-N
• XLogP: -3.23
• TPSA: 293.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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?

The IUPAC name of [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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 (CID 130232766) is [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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.

What is the SMILES notation for [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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?

The canonical SMILES for [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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 is COCCNC(=O)CCN1C(=O)CC(SC[C@H](NC(=O)[C@@H](N)CCCNC(=O)Oc2ccc(C[C@H](N)C(=O)NCN)cc2)C(N)=O)C1=O.

What is the InChIKey of [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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?

The InChIKey is YOGJZOHSFSSZTH-RQLHVLPXSA-N. The full InChI is InChI=1S/C29H45N9O9S/c1-46-12-10-34-23(39)8-11-38-24(40)14-22(28(38)44)48-15-21(25(33)41)37-27(43)19(31)3-2-9-35-29(45)47-18-6-4-17(5-7-18)13-20(32)26(42)36-16-30/h4-7,19-22H,2-3,8-16,30-32H2,1H3,(H2,33,41)(H,34,39)(H,35,45)(H,36,42)(H,37,43)/t19-,20-,21-,22?/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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?

[4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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 has a molecular weight of 695.80 g/mol, XLogP of -3.23, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]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 is sourced from PubChem (CID 130232766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).