2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C41H67BN12O13 — CID 178094436

About 2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 178094436) has the molecular formula C41H67BN12O13 and a molecular weight of 946.87 g/mol. Its IUPAC name is 2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 178094436
• Molecular Formula: C41H67BN12O13
• Molecular Weight: 946.87 g/mol
• Exact Mass: 946.50
• IUPAC Name: 2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: NC(N)=NCCCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCCC(=O)NCc1ccc(C(=O)NCC(=O)N2CCCC2B(O)O)cc1
• InChI: InChI=1S/C41H67BN12O13/c43-41(44)46-13-3-5-31(49-34(56)25-50-15-17-51(26-36(58)59)19-21-53(28-38(62)63)22-20-52(18-16-50)27-37(60)61)40(65)45-12-2-1-7-33(55)47-23-29-8-10-30(11-9-29)39(64)48-24-35(57)54-14-4-6-32(54)42(66)67/h8-11,31-32,66-67H,1-7,12-28H2,(H,45,65)(H,47,55)(H,48,64)(H,49,56)(H,58,59)(H,60,61)(H,62,63)(H4,43,44,46)
• InChIKey: WZLNDNRTAYMRPN-UHFFFAOYSA-N
• XLogP: -4.66
• TPSA: 366.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.87
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 178094436) is 2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NC(N)=NCCCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCCC(=O)NCc1ccc(C(=O)NCC(=O)N2CCCC2B(O)O)cc1.

What is the InChIKey of 2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WZLNDNRTAYMRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H67BN12O13/c43-41(44)46-13-3-5-31(49-34(56)25-50-15-17-51(26-36(58)59)19-21-53(28-38(62)63)22-20-52(18-16-50)27-37(60)61)40(65)45-12-2-1-7-33(55)47-23-29-8-10-30(11-9-29)39(64)48-24-35(57)54-14-4-6-32(54)42(66)67/h8-11,31-32,66-67H,1-7,12-28H2,(H,45,65)(H,47,55)(H,48,64)(H,49,56)(H,58,59)(H,60,61)(H,62,63)(H4,43,44,46).

What are the key properties of 2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 946.87 g/mol, XLogP of -4.66, 25 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 178094436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).