2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C69H93N17O12 — CID 175615337

About 2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175615337) has the molecular formula C69H93N17O12 and a molecular weight of 1352.61 g/mol. Its IUPAC name is 2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175615337
• Molecular Formula: C69H93N17O12
• Molecular Weight: 1352.61 g/mol
• Exact Mass: 1351.72
• IUPAC Name: 2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)c1ccc(NCCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(Cc2ccc(-c3ccccc3)cc2)=NCN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C69H93N17O12/c1-2-73-69(98)82-68(72)77-31-10-17-57(64(95)78-43-49-20-28-55(87)29-21-49)81-66(97)62(52-14-7-4-8-15-52)53-24-26-54(27-25-53)74-32-11-33-75-63(94)56(16-9-30-76-67(70)71)80-65(96)58(42-48-18-22-51(23-19-48)50-12-5-3-6-13-50)79-47-86-40-38-84(45-60(90)91)36-34-83(44-59(88)89)35-37-85(39-41-86)46-61(92)93/h3-8,12-15,18-29,56-57,62,74,87H,2,9-11,16-17,30-47H2,1H3,(H,75,94)(H,78,95)(H,80,96)(H,81,97)(H,88,89)(H,90,91)(H,92,93)(H4,70,71,76)(H4,72,73,77,82,98)/t56-,57-,62-/m1/s1
• InChIKey: NGTHDYQSICVIKP-WBSQIDRQSA-N
• XLogP: 1.98
• TPSA: 429.79 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.61
LogP ≤ 5	1.98
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175615337) is 2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccccc1)c1ccc(NCCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(Cc2ccc(-c3ccccc3)cc2)=NCN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of 2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is NGTHDYQSICVIKP-WBSQIDRQSA-N. The full InChI is InChI=1S/C69H93N17O12/c1-2-73-69(98)82-68(72)77-31-10-17-57(64(95)78-43-49-20-28-55(87)29-21-49)81-66(97)62(52-14-7-4-8-15-52)53-24-26-54(27-25-53)74-32-11-33-75-63(94)56(16-9-30-76-67(70)71)80-65(96)58(42-48-18-22-51(23-19-48)50-12-5-3-6-13-50)79-47-86-40-38-84(45-60(90)91)36-34-83(44-59(88)89)35-37-85(39-41-86)46-61(92)93/h3-8,12-15,18-29,56-57,62,74,87H,2,9-11,16-17,30-47H2,1H3,(H,75,94)(H,78,95)(H,80,96)(H,81,97)(H,88,89)(H,90,91)(H,92,93)(H4,70,71,76)(H4,72,73,77,82,98)/t56-,57-,62-/m1/s1.

What are the key properties of 2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1352.61 g/mol, XLogP of 1.98, 35 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[[1-[[(2R)-1-[3-[4-[(1R)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-ylidene]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175615337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).