(4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C52H70N10O16 — CID 168928204

About (4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 168928204) has the molecular formula C52H70N10O16 and a molecular weight of 1091.19 g/mol. Its IUPAC name is (4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 168928204
• Molecular Formula: C52H70N10O16
• Molecular Weight: 1091.19 g/mol
• Exact Mass: 1090.50
• IUPAC Name: (4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)Cc1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NC1CC(=O)OC1OC)C3
• InChI: InChI=1S/C52H70N10O16/c1-4-30(2)46(50(75)56-36-13-12-33-6-5-7-34-23-38(62(47(33)34)51(36)76)49(74)57-37-24-45(72)78-52(37)77-3)58-41(65)26-53-40(64)25-54-48(73)35(14-15-42(66)67)55-39(63)22-31-8-10-32(11-9-31)27-59-16-18-60(28-43(68)69)20-21-61(19-17-59)29-44(70)71/h5-11,30,35-38,46,52H,4,12-29H2,1-3H3,(H,53,64)(H,54,73)(H,55,63)(H,56,75)(H,57,74)(H,58,65)(H,66,67)(H,68,69)(H,70,71)/t30-,35+,36-,37?,38-,46-,52?/m0/s1
• InChIKey: MFTVLFYGJXOJLV-HBYRHBKOSA-N
• XLogP: -2.28
• TPSA: 352.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.19
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 168928204) is (4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)Cc1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NC1CC(=O)OC1OC)C3.

What is the InChIKey of (4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is MFTVLFYGJXOJLV-HBYRHBKOSA-N. The full InChI is InChI=1S/C52H70N10O16/c1-4-30(2)46(50(75)56-36-13-12-33-6-5-7-34-23-38(62(47(33)34)51(36)76)49(74)57-37-24-45(72)78-52(37)77-3)58-41(65)26-53-40(64)25-54-48(73)35(14-15-42(66)67)55-39(63)22-31-8-10-32(11-9-31)27-59-16-18-60(28-43(68)69)20-21-61(19-17-59)29-44(70)71/h5-11,30,35-38,46,52H,4,12-29H2,1-3H3,(H,53,64)(H,54,73)(H,55,63)(H,56,75)(H,57,74)(H,58,65)(H,66,67)(H,68,69)(H,70,71)/t30-,35+,36-,37?,38-,46-,52?/m0/s1.

What are the key properties of (4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 1091.19 g/mol, XLogP of -2.28, 25 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 168928204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).