2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C50H79N15O14 — CID 175615101

About 2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175615101) has the molecular formula C50H79N15O14 and a molecular weight of 1114.27 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175615101
• Molecular Formula: C50H79N15O14
• Molecular Weight: 1114.27 g/mol
• Exact Mass: 1113.59
• IUPAC Name: 2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(C)c1ccc(NCCCNC(=O)NOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C50H79N15O14/c1-3-41(67)53-18-19-57-49(77)60-48(51)55-15-4-6-40(47(76)58-30-36-7-13-39(66)14-8-36)59-46(75)35(2)37-9-11-38(12-10-37)52-16-5-17-56-50(78)61-79-29-20-54-42(68)31-62-21-23-63(32-43(69)70)25-27-65(34-45(73)74)28-26-64(24-22-62)33-44(71)72/h7-14,35,40,52,66H,3-6,15-34H2,1-2H3,(H,53,67)(H,54,68)(H,58,76)(H,59,75)(H,69,70)(H,71,72)(H,73,74)(H2,56,61,78)(H4,51,55,57,60,77)/t35?,40-/m1/s1
• InChIKey: TUTANOZQVNXYBE-FQRIYGLTSA-N
• XLogP: -2.16
• TPSA: 403.39 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.27
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175615101) is 2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-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-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(C)c1ccc(NCCCNC(=O)NOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of 2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is TUTANOZQVNXYBE-FQRIYGLTSA-N. The full InChI is InChI=1S/C50H79N15O14/c1-3-41(67)53-18-19-57-49(77)60-48(51)55-15-4-6-40(47(76)58-30-36-7-13-39(66)14-8-36)59-46(75)35(2)37-9-11-38(12-10-37)52-16-5-17-56-50(78)61-79-29-20-54-42(68)31-62-21-23-63(32-43(69)70)25-27-65(34-45(73)74)28-26-64(24-22-62)33-44(71)72/h7-14,35,40,52,66H,3-6,15-34H2,1-2H3,(H,53,67)(H,54,68)(H,58,76)(H,59,75)(H,69,70)(H,71,72)(H,73,74)(H2,56,61,78)(H4,51,55,57,60,77)/t35?,40-/m1/s1.

What are the key properties of 2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1114.27 g/mol, XLogP of -2.16, 31 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175615101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).