(4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid

C76H107F2N11O27S — CID 155257557

About (4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid

(4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 155257557) has the molecular formula C76H107F2N11O27S and a molecular weight of 1676.81 g/mol. Its IUPAC name is (4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 155257557
• Molecular Formula: C76H107F2N11O27S
• Molecular Weight: 1676.81 g/mol
• Exact Mass: 1675.70
• IUPAC Name: (4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC1=C(c2cccc(CCC(=O)NCCCCCCCC(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCC(N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)c2)C(=O)C(C[C@H](N)c2ccccc2)C(=O)C1Cc1c(F)cccc1F
• InChI: InChI=1S/C76H107F2N11O27S/c1-38-42(29-43-45(77)16-11-17-46(43)78)65(104)44(30-47(79)40-13-6-5-7-14-40)66(105)64(38)41-15-10-12-39(28-41)19-23-58(96)81-27-9-4-2-3-8-18-61(99)85-50(21-25-60(98)83-34-55(93)68(107)70(109)57(95)36-91)73(112)87-51(22-26-62(100)101)74(113)86-49(20-24-59(97)82-33-54(92)67(106)69(108)56(94)35-90)72(111)84-32-48(80)71(110)88-52(31-63(102)103)75(114)89-53(37-117)76(115)116/h5-7,10-17,28,42,44,47-57,67-70,90-95,106-109,117H,2-4,8-9,18-27,29-37,79-80H2,1H3,(H,81,96)(H,82,97)(H,83,98)(H,84,111)(H,85,99)(H,86,113)(H,87,112)(H,88,110)(H,89,114)(H,100,101)(H,102,103)(H,115,116)/t42?,44?,47-,48?,49+,50+,51+,52-,53-,54-,55-,56+,57+,67+,68+,69+,70+/m0/s1
• InChIKey: GARQYGOQZGVBTI-OMQUEOGDSA-N
• XLogP: -5.27
• TPSA: 662.28 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 27
• Rotatable Bonds: 54
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.81
LogP ≤ 5	-5.27
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid (CID 155257557) is (4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid is CC1=C(c2cccc(CCC(=O)NCCCCCCCC(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCC(N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)c2)C(=O)C(C[C@H](N)c2ccccc2)C(=O)C1Cc1c(F)cccc1F.

What is the InChIKey of (4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GARQYGOQZGVBTI-OMQUEOGDSA-N. The full InChI is InChI=1S/C76H107F2N11O27S/c1-38-42(29-43-45(77)16-11-17-46(43)78)65(104)44(30-47(79)40-13-6-5-7-14-40)66(105)64(38)41-15-10-12-39(28-41)19-23-58(96)81-27-9-4-2-3-8-18-61(99)85-50(21-25-60(98)83-34-55(93)68(107)70(109)57(95)36-91)73(112)87-51(22-26-62(100)101)74(113)86-49(20-24-59(97)82-33-54(92)67(106)69(108)56(94)35-90)72(111)84-32-48(80)71(110)88-52(31-63(102)103)75(114)89-53(37-117)76(115)116/h5-7,10-17,28,42,44,47-57,67-70,90-95,106-109,117H,2-4,8-9,18-27,29-37,79-80H2,1H3,(H,81,96)(H,82,97)(H,83,98)(H,84,111)(H,85,99)(H,86,113)(H,87,112)(H,88,110)(H,89,114)(H,100,101)(H,102,103)(H,115,116)/t42?,44?,47-,48?,49+,50+,51+,52-,53-,54-,55-,56+,57+,67+,68+,69+,70+/m0/s1.

What are the key properties of (4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

(4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1676.81 g/mol, XLogP of -5.27, 54 rotatable bonds, 25 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155257557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).