(2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide

C49H82N10O13S2 — CID 170254363

About (2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide

(2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide (PubChem CID 170254363) has the molecular formula C49H82N10O13S2 and a molecular weight of 1083.39 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide
• PubChem CID: 170254363
• Molecular Formula: C49H82N10O13S2
• Molecular Weight: 1083.39 g/mol
• Exact Mass: 1082.55
• IUPAC Name: (2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1(NC(=O)CCSCc2cccc(CSCCC(=O)NC3CCN(CC(=O)N[C@H](CCC(=O)NCC[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)CC3)n2)CCOCC1)C(N)=O
• InChI: InChI=1S/C49H82N10O13S2/c1-5-31(4)43(46(51)69)57-47(70)36(25-30(2)3)56-48(71)49(16-21-72-22-17-49)58-41(65)15-24-74-29-34-8-6-7-33(53-34)28-73-23-14-40(64)54-32-12-19-59(20-13-32)26-42(66)55-35(45(50)68)9-10-39(63)52-18-11-37(61)44(67)38(62)27-60/h6-8,30-32,35-38,43-44,60-62,67H,5,9-29H2,1-4H3,(H2,50,68)(H2,51,69)(H,52,63)(H,54,64)(H,55,66)(H,56,71)(H,57,70)(H,58,65)/t31-,35+,36-,37+,38+,43-,44-/m0/s1
• InChIKey: CYFNQKQYDMRFHF-VWZUMKSNSA-N
• XLogP: -1.55
• TPSA: 367.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.39
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide?

The IUPAC name of (2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide (CID 170254363) is (2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide.

What is the SMILES notation for (2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide?

The canonical SMILES for (2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1(NC(=O)CCSCc2cccc(CSCCC(=O)NC3CCN(CC(=O)N[C@H](CCC(=O)NCC[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)CC3)n2)CCOCC1)C(N)=O.

What is the InChIKey of (2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide?

The InChIKey is CYFNQKQYDMRFHF-VWZUMKSNSA-N. The full InChI is InChI=1S/C49H82N10O13S2/c1-5-31(4)43(46(51)69)57-47(70)36(25-30(2)3)56-48(71)49(16-21-72-22-17-49)58-41(65)15-24-74-29-34-8-6-7-33(53-34)28-73-23-14-40(64)54-32-12-19-59(20-13-32)26-42(66)55-35(45(50)68)9-10-39(63)52-18-11-37(61)44(67)38(62)27-60/h6-8,30-32,35-38,43-44,60-62,67H,5,9-29H2,1-4H3,(H2,50,68)(H2,51,69)(H,52,63)(H,54,64)(H,55,66)(H,56,71)(H,57,70)(H,58,65)/t31-,35+,36-,37+,38+,43-,44-/m0/s1.

What are the key properties of (2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide?

(2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide has a molecular weight of 1083.39 g/mol, XLogP of -1.55, 34 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[4-[3-[[6-[[3-[[4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxan-4-yl]amino]-3-oxopropyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]propanoylamino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide is sourced from PubChem (CID 170254363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).