2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C55H82N14O12 — CID 175614593

About 2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175614593) has the molecular formula C55H82N14O12 and a molecular weight of 1131.35 g/mol. Its IUPAC name is 2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175614593
• Molecular Formula: C55H82N14O12
• Molecular Weight: 1131.35 g/mol
• Exact Mass: 1130.62
• IUPAC Name: 2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-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](N)CCCCNC(C=O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C55H82N14O12/c1-2-58-55(81)65-54(57)62-23-8-13-45(52(79)63-34-39-14-20-43(71)21-15-39)64-53(80)50(40-10-4-3-5-11-40)41-16-18-42(19-17-41)59-24-9-25-61-51(78)44(56)12-6-7-22-60-46(38-70)69-32-30-67(36-48(74)75)28-26-66(35-47(72)73)27-29-68(31-33-69)37-49(76)77/h3-5,10-11,14-21,38,44-46,50,59-60,71H,2,6-9,12-13,22-37,56H2,1H3,(H,61,78)(H,63,79)(H,64,80)(H,72,73)(H,74,75)(H,76,77)(H4,57,58,62,65,81)/t44-,45-,46?,50+/m1/s1
• InChIKey: QTTQAZCHTPSQKM-GLJHBPQFSA-N
• XLogP: -0.25
• TPSA: 379.05 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.35
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175614593) is 2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-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](N)CCCCNC(C=O)N2CCN(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-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is QTTQAZCHTPSQKM-GLJHBPQFSA-N. The full InChI is InChI=1S/C55H82N14O12/c1-2-58-55(81)65-54(57)62-23-8-13-45(52(79)63-34-39-14-20-43(71)21-15-39)64-53(80)50(40-10-4-3-5-11-40)41-16-18-42(19-17-41)59-24-9-25-61-51(78)44(56)12-6-7-22-60-46(38-70)69-32-30-67(36-48(74)75)28-26-66(35-47(72)73)27-29-68(31-33-69)37-49(76)77/h3-5,10-11,14-21,38,44-46,50,59-60,71H,2,6-9,12-13,22-37,56H2,1H3,(H,61,78)(H,63,79)(H,64,80)(H,72,73)(H,74,75)(H,76,77)(H4,57,58,62,65,81)/t44-,45-,46?,50+/m1/s1.

What are the key properties of 2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1131.35 g/mol, XLogP of -0.25, 32 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1-[[(5R)-5-amino-6-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-6-oxohexyl]amino]-2-oxoethyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175614593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).