2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

C39H56N8O14 — CID 58794924

About 2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 58794924) has the molecular formula C39H56N8O14 and a molecular weight of 860.92 g/mol. Its IUPAC name is 2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 58794924
• Molecular Formula: C39H56N8O14
• Molecular Weight: 860.92 g/mol
• Exact Mass: 860.39
• IUPAC Name: 2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• SMILES: N[C@H](CCc1ccccc1)C(=O)NNC(=O)C(Cc1ccccc1)NC(=O)COCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C39H56N8O14/c40-30(12-11-28-7-3-1-4-8-28)38(58)43-44-39(59)31(21-29-9-5-2-6-10-29)42-33(49)27-61-20-19-60-18-13-41-32(48)22-45(14-16-46(23-34(50)51)24-35(52)53)15-17-47(25-36(54)55)26-37(56)57/h1-10,30-31H,11-27,40H2,(H,41,48)(H,42,49)(H,43,58)(H,44,59)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/t30-,31?/m1/s1
• InChIKey: OGTOCSZCKAMTNS-PBBFAOSKSA-N
• XLogP: -2.78
• TPSA: 319.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.92
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 58794924) is 2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is N[C@H](CCc1ccccc1)C(=O)NNC(=O)C(Cc1ccccc1)NC(=O)COCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The InChIKey is OGTOCSZCKAMTNS-PBBFAOSKSA-N. The full InChI is InChI=1S/C39H56N8O14/c40-30(12-11-28-7-3-1-4-8-28)38(58)43-44-39(59)31(21-29-9-5-2-6-10-29)42-33(49)27-61-20-19-60-18-13-41-32(48)22-45(14-16-46(23-34(50)51)24-35(52)53)15-17-47(25-36(54)55)26-37(56)57/h1-10,30-31H,11-27,40H2,(H,41,48)(H,42,49)(H,43,58)(H,44,59)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/t30-,31?/m1/s1.

What are the key properties of 2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 860.92 g/mol, XLogP of -2.78, 32 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 58794924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).