4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid

C61H80N16O24 — CID 122436171

IUPAC4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid
SMILESNCCC(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)NC(CCC(=O)O)C(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)NC(CCC(=O)O)C(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)NCCC(=O)O
InChIInChI=1S/C61H80N16O24/c62-16-5-44(78)66-20-10-48(82)75-39(28-34-7-18-64-42(31-34)60(98)99)57(94)71-24-11-46(80)73-37(2-4-52(87)88)55(92)69-23-14-50(84)77-40(29-35-8-19-65-43(32-35)61(100)101)58(95)72-25-12-47(81)74-36(1-3-51(85)86)54(91)68-22-13-49(83)76-38(27-33-6-17-63-41(30-33)59(96)97)56(93)70-21-9-45(79)67-26-15-53(89)90/h6-8,17-19,30-32,36-40H,1-5,9-16,20-29,62H2,(H,66,78)(H,67,79)(H,68,91)(H,69,92)(H,70,93)(H,71,94)(H,72,95)(H,73,80)(H,74,81)(H,75,82)(H,76,83)(H,77,84)(H,85,86)(H,87,88)(H,89,90)(H,96,97)(H,98,99)(H,100,101)
InChIKeyVITVGWOKOHSIBN-UHFFFAOYSA-N
MW1421.40 g/mol
LogP-5.87
Rot. Bonds48

About 4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid

4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid (PubChem CID 122436171) has the molecular formula C61H80N16O24 and a molecular weight of 1421.40 g/mol. Its IUPAC name is 4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid
PubChem CID122436171
Molecular FormulaC61H80N16O24
Molecular Weight1421.40 g/mol
Exact Mass1420.55
IUPAC Name4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid
SMILESNCCC(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)NC(CCC(=O)O)C(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)NC(CCC(=O)O)C(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)NCCC(=O)O
InChIInChI=1S/C61H80N16O24/c62-16-5-44(78)66-20-10-48(82)75-39(28-34-7-18-64-42(31-34)60(98)99)57(94)71-24-11-46(80)73-37(2-4-52(87)88)55(92)69-23-14-50(84)77-40(29-35-8-19-65-43(32-35)61(100)101)58(95)72-25-12-47(81)74-36(1-3-51(85)86)54(91)68-22-13-49(83)76-38(27-33-6-17-63-41(30-33)59(96)97)56(93)70-21-9-45(79)67-26-15-53(89)90/h6-8,17-19,30-32,36-40H,1-5,9-16,20-29,62H2,(H,66,78)(H,67,79)(H,68,91)(H,69,92)(H,70,93)(H,71,94)(H,72,95)(H,73,80)(H,74,81)(H,75,82)(H,76,83)(H,77,84)(H,85,86)(H,87,88)(H,89,90)(H,96,97)(H,98,99)(H,100,101)
InChIKeyVITVGWOKOHSIBN-UHFFFAOYSA-N
XLogP-5.87
TPSA637.69 Ų
H-Bond Donors19
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.40
LogP ≤ 5-5.87
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1022

Analyze 4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid (CID 122436171) is 4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid is NCCC(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)NC(CCC(=O)O)C(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)NC(CCC(=O)O)C(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)NCCC(=O)O.
What is the InChIKey of 4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid?
The InChIKey is VITVGWOKOHSIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H80N16O24/c62-16-5-44(78)66-20-10-48(82)75-39(28-34-7-18-64-42(31-34)60(98)99)57(94)71-24-11-46(80)73-37(2-4-52(87)88)55(92)69-23-14-50(84)77-40(29-35-8-19-65-43(32-35)61(100)101)58(95)72-25-12-47(81)74-36(1-3-51(85)86)54(91)68-22-13-49(83)76-38(27-33-6-17-63-41(30-33)59(96)97)56(93)70-21-9-45(79)67-26-15-53(89)90/h6-8,17-19,30-32,36-40H,1-5,9-16,20-29,62H2,(H,66,78)(H,67,79)(H,68,91)(H,69,92)(H,70,93)(H,71,94)(H,72,95)(H,73,80)(H,74,81)(H,75,82)(H,76,83)(H,77,84)(H,85,86)(H,87,88)(H,89,90)(H,96,97)(H,98,99)(H,100,101).
What are the key properties of 4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid?
4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid has a molecular weight of 1421.40 g/mol, XLogP of -5.87, 48 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-aminopropanoylamino)propanoylamino]-3-[[3-[[4-carboxy-1-[[3-[[1-[[3-[[4-carboxy-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122436171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).