2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C50H87N7O17 — CID 177276686

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 177276686) has the molecular formula C50H87N7O17 and a molecular weight of 1058.28 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 177276686
• Molecular Formula: C50H87N7O17
• Molecular Weight: 1058.28 g/mol
• Exact Mass: 1057.62
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)N[C@@H](Cc1cccc(CNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)C(C)C
• InChI: InChI=1S/C50H87N7O17/c1-40(2)50(66)44(53-41(3)4)33-42-6-5-7-43(32-42)34-52-46(59)39-74-31-30-73-29-28-72-27-26-71-25-24-70-23-22-69-21-20-68-19-18-67-17-8-51-45(58)35-54-9-11-55(36-47(60)61)13-15-57(38-49(64)65)16-14-56(12-10-54)37-48(62)63/h5-7,32,40-41,44,53H,8-31,33-39H2,1-4H3,(H,51,58)(H,52,59)(H,60,61)(H,62,63)(H,64,65)/t44-/m0/s1
• InChIKey: MJDDGFSUTNWBML-SJARJILFSA-N
• XLogP: -0.84
• TPSA: 286.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 42
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.28
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 177276686) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)N[C@@H](Cc1cccc(CNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)C(C)C.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is MJDDGFSUTNWBML-SJARJILFSA-N. The full InChI is InChI=1S/C50H87N7O17/c1-40(2)50(66)44(53-41(3)4)33-42-6-5-7-43(32-42)34-52-46(59)39-74-31-30-73-29-28-72-27-26-71-25-24-70-23-22-69-21-20-68-19-18-67-17-8-51-45(58)35-54-9-11-55(36-47(60)61)13-15-57(38-49(64)65)16-14-56(12-10-54)37-48(62)63/h5-7,32,40-41,44,53H,8-31,33-39H2,1-4H3,(H,51,58)(H,52,59)(H,60,61)(H,62,63)(H,64,65)/t44-/m0/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1058.28 g/mol, XLogP of -0.84, 42 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 177276686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).