(3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid

C58H85N13O15 — CID 175615276

About (3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid

(3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid (PubChem CID 175615276) has the molecular formula C58H85N13O15 and a molecular weight of 1204.39 g/mol. Its IUPAC name is (3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid.

Molecular Properties

• Compound Name: (3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid
• PubChem CID: 175615276
• Molecular Formula: C58H85N13O15
• Molecular Weight: 1204.39 g/mol
• Exact Mass: 1203.63
• IUPAC Name: (3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@@H](c1ccccc1)c1cccc(OCCCCNC(=O)CC[C@H](CC(=O)O)NCN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C58H85N13O15/c1-2-48(73)61-23-24-63-58(85)67-57(59)62-22-9-14-47(55(83)64-36-41-15-18-45(72)19-16-41)66-56(84)54(42-10-4-3-5-11-42)43-12-8-13-46(34-43)86-33-7-6-21-60-49(74)20-17-44(35-50(75)76)65-40-71-31-29-69(38-52(79)80)27-25-68(37-51(77)78)26-28-70(30-32-71)39-53(81)82/h3-5,8,10-13,15-16,18-19,34,44,47,54,65,72H,2,6-7,9,14,17,20-33,35-40H2,1H3,(H,60,74)(H,61,73)(H,64,83)(H,66,84)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H4,59,62,63,67,85)/t44-,47-,54+/m1/s1
• InChIKey: KJFHRPVVRMILCJ-QLJFKWNTSA-N
• XLogP: 0.17
• TPSA: 399.56 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.39
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	13
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 (3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid?

The IUPAC name of (3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid (CID 175615276) is (3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid.

What is the SMILES notation for (3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid?

The canonical SMILES for (3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@@H](c1ccccc1)c1cccc(OCCCCNC(=O)CC[C@H](CC(=O)O)NCN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of (3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid?

The InChIKey is KJFHRPVVRMILCJ-QLJFKWNTSA-N. The full InChI is InChI=1S/C58H85N13O15/c1-2-48(73)61-23-24-63-58(85)67-57(59)62-22-9-14-47(55(83)64-36-41-15-18-45(72)19-16-41)66-56(84)54(42-10-4-3-5-11-42)43-12-8-13-46(34-43)86-33-7-6-21-60-49(74)20-17-44(35-50(75)76)65-40-71-31-29-69(38-52(79)80)27-25-68(37-51(77)78)26-28-70(30-32-71)39-53(81)82/h3-5,8,10-13,15-16,18-19,34,44,47,54,65,72H,2,6-7,9,14,17,20-33,35-40H2,1H3,(H,60,74)(H,61,73)(H,64,83)(H,66,84)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H4,59,62,63,67,85)/t44-,47-,54+/m1/s1.

What are the key properties of (3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid?

(3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid has a molecular weight of 1204.39 g/mol, XLogP of 0.17, 35 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxo-3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylamino]hexanoic acid is sourced from PubChem (CID 175615276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).