(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

C41H47N11O12 — CID 162674809

IUPAC(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESC[C@@H]([C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1
InChIInChI=1S/C41H47N11O12/c1-20(51(2)37(59)26(42)13-21-6-5-7-24(53)12-21)32(36(58)45-18-30-33(55)34(56)38(64-30)52-11-10-31(54)49-41(52)63)50-35(57)28(15-23-17-43-19-46-23)47-40(62)48-29(39(60)61)14-22-16-44-27-9-4-3-8-25(22)27/h3-12,16-20,26,28-29,32-34,38,44,53,55-56H,13-15,42H2,1-2H3,(H,43,46)(H,45,58)(H,50,57)(H,60,61)(H2,47,48,62)(H,49,54,63)/b30-18-/t20-,26-,28-,29-,32-,33+,34+,38+/m0/s1
InChIKeyRQRIRMGGBMPSDV-PUCWYTPBSA-N
MW885.89 g/mol
LogP-1.84
Rot. Bonds17

About (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 162674809) has the molecular formula C41H47N11O12 and a molecular weight of 885.89 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID162674809
Molecular FormulaC41H47N11O12
Molecular Weight885.89 g/mol
Exact Mass885.34
IUPAC Name(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESC[C@@H]([C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1
InChIInChI=1S/C41H47N11O12/c1-20(51(2)37(59)26(42)13-21-6-5-7-24(53)12-21)32(36(58)45-18-30-33(55)34(56)38(64-30)52-11-10-31(54)49-41(52)63)50-35(57)28(15-23-17-43-19-46-23)47-40(62)48-29(39(60)61)14-22-16-44-27-9-4-3-8-25(22)27/h3-12,16-20,26,28-29,32-34,38,44,53,55-56H,13-15,42H2,1-2H3,(H,43,46)(H,45,58)(H,50,57)(H,60,61)(H2,47,48,62)(H,49,54,63)/b30-18-/t20-,26-,28-,29-,32-,33+,34+,38+/m0/s1
InChIKeyRQRIRMGGBMPSDV-PUCWYTPBSA-N
XLogP-1.84
TPSA352.21 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.89
LogP ≤ 5-1.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 162674809) is (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is C[C@@H]([C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1.
What is the InChIKey of (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is RQRIRMGGBMPSDV-PUCWYTPBSA-N. The full InChI is InChI=1S/C41H47N11O12/c1-20(51(2)37(59)26(42)13-21-6-5-7-24(53)12-21)32(36(58)45-18-30-33(55)34(56)38(64-30)52-11-10-31(54)49-41(52)63)50-35(57)28(15-23-17-43-19-46-23)47-40(62)48-29(39(60)61)14-22-16-44-27-9-4-3-8-25(22)27/h3-12,16-20,26,28-29,32-34,38,44,53,55-56H,13-15,42H2,1-2H3,(H,43,46)(H,45,58)(H,50,57)(H,60,61)(H2,47,48,62)(H,49,54,63)/b30-18-/t20-,26-,28-,29-,32-,33+,34+,38+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 885.89 g/mol, XLogP of -1.84, 17 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 162674809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).