2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C29H48N6O9 — CID 167224438

About 2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167224438) has the molecular formula C29H48N6O9 and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167224438
• Molecular Formula: C29H48N6O9
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.35
• IUPAC Name: 2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCNC(=O)OCC2[C@H]3CC/C=C\CC[C@@H]23)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C29H48N6O9/c36-25(30-7-8-31-29(43)44-21-24-22-5-3-1-2-4-6-23(22)24)17-32-9-11-33(18-26(37)38)13-15-35(20-28(41)42)16-14-34(12-10-32)19-27(39)40/h1-2,22-24H,3-21H2,(H,30,36)(H,31,43)(H,37,38)(H,39,40)(H,41,42)/b2-1-/t22-,23+,24?
• InChIKey: KLJYXWZSMKOKCU-CSHOMILPSA-N
• XLogP: -0.70
• TPSA: 192.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167224438) is 2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCNC(=O)OCC2[C@H]3CC/C=C\CC[C@@H]23)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is KLJYXWZSMKOKCU-CSHOMILPSA-N. The full InChI is InChI=1S/C29H48N6O9/c36-25(30-7-8-31-29(43)44-21-24-22-5-3-1-2-4-6-23(22)24)17-32-9-11-33(18-26(37)38)13-15-35(20-28(41)42)16-14-34(12-10-32)19-27(39)40/h1-2,22-24H,3-21H2,(H,30,36)(H,31,43)(H,37,38)(H,39,40)(H,41,42)/b2-1-/t22-,23+,24?.

What are the key properties of 2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 624.74 g/mol, XLogP of -0.70, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167224438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).