4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid

C61H82N18O22 — CID 118072808

IUPAC4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid
SMILESNCCC(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)N[C@@H](CCC(N)=O)C(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)N[C@@H](CCC(N)=O)C(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)NCCC(=O)O
InChIInChI=1S/C61H82N18O22/c62-16-5-46(82)68-20-10-50(86)77-39(28-34-7-18-66-42(31-34)60(98)99)57(94)73-24-11-48(84)75-37(2-4-45(64)81)55(92)71-23-14-52(88)79-40(29-35-8-19-67-43(32-35)61(100)101)58(95)74-25-12-49(85)76-36(1-3-44(63)80)54(91)70-22-13-51(87)78-38(27-33-6-17-65-41(30-33)59(96)97)56(93)72-21-9-47(83)69-26-15-53(89)90/h6-8,17-19,30-32,36-40H,1-5,9-16,20-29,62H2,(H2,63,80)(H2,64,81)(H,68,82)(H,69,83)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,74,95)(H,75,84)(H,76,85)(H,77,86)(H,78,87)(H,79,88)(H,89,90)(H,96,97)(H,98,99)(H,100,101)/t36-,37-,38?,39?,40?/m0/s1
InChIKeyBZWHQEQESSEXOP-KBMYSQBMSA-N
MW1419.43 g/mol
LogP-7.07
Rot. Bonds48

About 4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid

4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid (PubChem CID 118072808) has the molecular formula C61H82N18O22 and a molecular weight of 1419.43 g/mol. Its IUPAC name is 4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid
PubChem CID118072808
Molecular FormulaC61H82N18O22
Molecular Weight1419.43 g/mol
Exact Mass1418.59
IUPAC Name4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid
SMILESNCCC(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)N[C@@H](CCC(N)=O)C(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)N[C@@H](CCC(N)=O)C(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)NCCC(=O)O
InChIInChI=1S/C61H82N18O22/c62-16-5-46(82)68-20-10-50(86)77-39(28-34-7-18-66-42(31-34)60(98)99)57(94)73-24-11-48(84)75-37(2-4-45(64)81)55(92)71-23-14-52(88)79-40(29-35-8-19-67-43(32-35)61(100)101)58(95)74-25-12-49(85)76-36(1-3-44(63)80)54(91)70-22-13-51(87)78-38(27-33-6-17-65-41(30-33)59(96)97)56(93)72-21-9-47(83)69-26-15-53(89)90/h6-8,17-19,30-32,36-40H,1-5,9-16,20-29,62H2,(H2,63,80)(H2,64,81)(H,68,82)(H,69,83)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,74,95)(H,75,84)(H,76,85)(H,77,86)(H,78,87)(H,79,88)(H,89,90)(H,96,97)(H,98,99)(H,100,101)/t36-,37-,38?,39?,40?/m0/s1
InChIKeyBZWHQEQESSEXOP-KBMYSQBMSA-N
XLogP-7.07
TPSA649.27 Ų
H-Bond Donors19
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.43
LogP ≤ 5-7.07
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1022

Analyze 4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid (CID 118072808) is 4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid is NCCC(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)N[C@@H](CCC(N)=O)C(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)N[C@@H](CCC(N)=O)C(=O)NCCC(=O)NC(Cc1ccnc(C(=O)O)c1)C(=O)NCCC(=O)NCCC(=O)O.
What is the InChIKey of 4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid?
The InChIKey is BZWHQEQESSEXOP-KBMYSQBMSA-N. The full InChI is InChI=1S/C61H82N18O22/c62-16-5-46(82)68-20-10-50(86)77-39(28-34-7-18-66-42(31-34)60(98)99)57(94)73-24-11-48(84)75-37(2-4-45(64)81)55(92)71-23-14-52(88)79-40(29-35-8-19-67-43(32-35)61(100)101)58(95)74-25-12-49(85)76-36(1-3-44(63)80)54(91)70-22-13-51(87)78-38(27-33-6-17-65-41(30-33)59(96)97)56(93)72-21-9-47(83)69-26-15-53(89)90/h6-8,17-19,30-32,36-40H,1-5,9-16,20-29,62H2,(H2,63,80)(H2,64,81)(H,68,82)(H,69,83)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,74,95)(H,75,84)(H,76,85)(H,77,86)(H,78,87)(H,79,88)(H,89,90)(H,96,97)(H,98,99)(H,100,101)/t36-,37-,38?,39?,40?/m0/s1.
What are the key properties of 4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid?
4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid has a molecular weight of 1419.43 g/mol, XLogP of -7.07, 48 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-[[(2S)-5-amino-1-[[3-[[1-[[3-(2-carboxyethylamino)-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-3-(2-carboxy-4-pyridinyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-2-[3-(3-aminopropanoylamino)propanoylamino]-3-oxopropyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118072808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).