2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C39H64N8O14 — CID 170255513

About 2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170255513) has the molecular formula C39H64N8O14 and a molecular weight of 868.98 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170255513
• Molecular Formula: C39H64N8O14
• Molecular Weight: 868.98 g/mol
• Exact Mass: 868.45
• IUPAC Name: 2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C39H64N8O14/c40-39(58)32(25-30-3-5-31(48)6-4-30)43-34(50)8-7-33(49)41-9-1-19-59-21-23-61-24-22-60-20-2-10-42-35(51)26-44-11-13-45(27-36(52)53)15-17-47(29-38(56)57)18-16-46(14-12-44)28-37(54)55/h3-6,32,48H,1-2,7-29H2,(H2,40,58)(H,41,49)(H,42,51)(H,43,50)(H,52,53)(H,54,55)(H,56,57)/t32-/m0/s1
• InChIKey: XIOAYXMCMZRDMW-YTTGMZPUSA-N
• XLogP: -2.78
• TPSA: 303.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.98
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170255513) is 2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is XIOAYXMCMZRDMW-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H64N8O14/c40-39(58)32(25-30-3-5-31(48)6-4-30)43-34(50)8-7-33(49)41-9-1-19-59-21-23-61-24-22-60-20-2-10-42-35(51)26-44-11-13-45(27-36(52)53)15-17-47(29-38(56)57)18-16-46(14-12-44)28-37(54)55/h3-6,32,48H,1-2,7-29H2,(H2,40,58)(H,41,49)(H,42,51)(H,43,50)(H,52,53)(H,54,55)(H,56,57)/t32-/m0/s1.

What are the key properties of 2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 868.98 g/mol, XLogP of -2.78, 29 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[2-[2-[3-[[4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170255513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).