(2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

C45H54N10O6 — CID 177372813

IUPAC(2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccc2c(CN(Cc3[nH]nc4cc(C[C@H](C(=O)O)[C@H]5CCNC5)ccc34)Cc3[nH]nc4cc(C[C@H](C(=O)O)[C@H]5CCNC5)ccc34)[nH]nc2c1)[C@H]1CCNC1
InChIInChI=1S/C45H54N10O6/c56-43(57)34(28-7-10-46-19-28)13-25-1-4-31-37(16-25)49-52-40(31)22-55(23-41-32-5-2-26(17-38(32)50-53-41)14-35(44(58)59)29-8-11-47-20-29)24-42-33-6-3-27(18-39(33)51-54-42)15-36(45(60)61)30-9-12-48-21-30/h1-6,16-18,28-30,34-36,46-48H,7-15,19-24H2,(H,49,52)(H,50,53)(H,51,54)(H,56,57)(H,58,59)(H,60,61)/t28-,29-,30-,34-,35-,36-/m0/s1
InChIKeyRYSAQDHXYKMHOE-VLLSALODSA-N
MW830.99 g/mol
LogP4.08
Rot. Bonds18

About (2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

(2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (PubChem CID 177372813) has the molecular formula C45H54N10O6 and a molecular weight of 830.99 g/mol. Its IUPAC name is (2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
PubChem CID177372813
Molecular FormulaC45H54N10O6
Molecular Weight830.99 g/mol
Exact Mass830.42
IUPAC Name(2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccc2c(CN(Cc3[nH]nc4cc(C[C@H](C(=O)O)[C@H]5CCNC5)ccc34)Cc3[nH]nc4cc(C[C@H](C(=O)O)[C@H]5CCNC5)ccc34)[nH]nc2c1)[C@H]1CCNC1
InChIInChI=1S/C45H54N10O6/c56-43(57)34(28-7-10-46-19-28)13-25-1-4-31-37(16-25)49-52-40(31)22-55(23-41-32-5-2-26(17-38(32)50-53-41)14-35(44(58)59)29-8-11-47-20-29)24-42-33-6-3-27(18-39(33)51-54-42)15-36(45(60)61)30-9-12-48-21-30/h1-6,16-18,28-30,34-36,46-48H,7-15,19-24H2,(H,49,52)(H,50,53)(H,51,54)(H,56,57)(H,58,59)(H,60,61)/t28-,29-,30-,34-,35-,36-/m0/s1
InChIKeyRYSAQDHXYKMHOE-VLLSALODSA-N
XLogP4.08
TPSA237.27 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.99
LogP ≤ 54.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (CID 177372813) is (2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is O=C(O)[C@@H](Cc1ccc2c(CN(Cc3[nH]nc4cc(C[C@H](C(=O)O)[C@H]5CCNC5)ccc34)Cc3[nH]nc4cc(C[C@H](C(=O)O)[C@H]5CCNC5)ccc34)[nH]nc2c1)[C@H]1CCNC1.
What is the InChIKey of (2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is RYSAQDHXYKMHOE-VLLSALODSA-N. The full InChI is InChI=1S/C45H54N10O6/c56-43(57)34(28-7-10-46-19-28)13-25-1-4-31-37(16-25)49-52-40(31)22-55(23-41-32-5-2-26(17-38(32)50-53-41)14-35(44(58)59)29-8-11-47-20-29)24-42-33-6-3-27(18-39(33)51-54-42)15-36(45(60)61)30-9-12-48-21-30/h1-6,16-18,28-30,34-36,46-48H,7-15,19-24H2,(H,49,52)(H,50,53)(H,51,54)(H,56,57)(H,58,59)(H,60,61)/t28-,29-,30-,34-,35-,36-/m0/s1.
What are the key properties of (2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
(2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 830.99 g/mol, XLogP of 4.08, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 177372813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).