(2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid

C46H66N10O15 — CID 168928048

IUPAC(2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC[C@@H](NC(=O)CN1CCN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NC1CC(=O)OC1O)C3
InChIInChI=1S/C46H66N10O15/c1-3-27(2)40(43(66)48-30-8-7-28-5-4-6-29-21-33(56(41(28)29)44(30)67)42(65)49-32-22-39(64)71-46(32)70)50-34(57)10-9-31(45(68)69)47-35(58)23-51-17-19-55(20-18-51)36(59)24-52-11-13-53(25-37(60)61)15-16-54(14-12-52)26-38(62)63/h4-6,27,30-33,40,46,70H,3,7-26H2,1-2H3,(H,47,58)(H,48,66)(H,49,65)(H,50,57)(H,60,61)(H,62,63)(H,68,69)/t27-,30-,31+,32?,33-,40-,46?/m0/s1
InChIKeyMHJISDOXAWKWOI-LCSZFACVSA-N
MW999.09 g/mol
LogP-3.76
Rot. Bonds20

About (2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid

(2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid (PubChem CID 168928048) has the molecular formula C46H66N10O15 and a molecular weight of 999.09 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid
PubChem CID168928048
Molecular FormulaC46H66N10O15
Molecular Weight999.09 g/mol
Exact Mass998.47
IUPAC Name(2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC[C@@H](NC(=O)CN1CCN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NC1CC(=O)OC1O)C3
InChIInChI=1S/C46H66N10O15/c1-3-27(2)40(43(66)48-30-8-7-28-5-4-6-29-21-33(56(41(28)29)44(30)67)42(65)49-32-22-39(64)71-46(32)70)50-34(57)10-9-31(45(68)69)47-35(58)23-51-17-19-55(20-18-51)36(59)24-52-11-13-53(25-37(60)61)15-16-54(14-12-52)26-38(62)63/h4-6,27,30-33,40,46,70H,3,7-26H2,1-2H3,(H,47,58)(H,48,66)(H,49,65)(H,50,57)(H,60,61)(H,62,63)(H,68,69)/t27-,30-,31+,32?,33-,40-,46?/m0/s1
InChIKeyMHJISDOXAWKWOI-LCSZFACVSA-N
XLogP-3.76
TPSA328.41 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.09
LogP ≤ 5-3.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze (2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid (CID 168928048) is (2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)CC[C@@H](NC(=O)CN1CCN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NC1CC(=O)OC1O)C3.
What is the InChIKey of (2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid?
The InChIKey is MHJISDOXAWKWOI-LCSZFACVSA-N. The full InChI is InChI=1S/C46H66N10O15/c1-3-27(2)40(43(66)48-30-8-7-28-5-4-6-29-21-33(56(41(28)29)44(30)67)42(65)49-32-22-39(64)71-46(32)70)50-34(57)10-9-31(45(68)69)47-35(58)23-51-17-19-55(20-18-51)36(59)24-52-11-13-53(25-37(60)61)15-16-54(14-12-52)26-38(62)63/h4-6,27,30-33,40,46,70H,3,7-26H2,1-2H3,(H,47,58)(H,48,66)(H,49,65)(H,50,57)(H,60,61)(H,62,63)(H,68,69)/t27-,30-,31+,32?,33-,40-,46?/m0/s1.
What are the key properties of (2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid?
(2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid has a molecular weight of 999.09 g/mol, XLogP of -3.76, 20 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-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]-5-oxopentanoic acid is sourced from PubChem (CID 168928048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).