(2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide

C49H82N10O13S2 — CID 170275624

IUPAC(2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C2(CCOCC2)NC(O)CCSCc2cccc(n2)CSC[C@@H](C(=O)NC2CCN(CC(=O)N[C@H](CCC(=O)NCC[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)CC2)NC1=O
InChIInChI=1S/C49H82N10O13S2/c1-5-30(4)42-47(70)55-36(46(69)53-31-12-18-59(19-13-31)24-41(65)54-34(44(50)67)9-10-39(63)51-17-11-37(61)43(66)38(62)25-60)28-74-27-33-8-6-7-32(52-33)26-73-22-14-40(64)58-49(15-20-72-21-16-49)48(71)56-35(23-29(2)3)45(68)57-42/h6-8,29-31,34-38,40,42-43,58,60-62,64,66H,5,9-28H2,1-4H3,(H2,50,67)(H,51,63)(H,53,69)(H,54,65)(H,55,70)(H,56,71)(H,57,68)/t30-,34+,35-,36-,37+,38+,40?,42-,43-/m0/s1
InChIKeyCVRRXUPTHIUMLI-YVDCEBPZSA-N
MW1083.39 g/mol
LogP-2.13
Rot. Bonds19

About (2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide

(2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide (PubChem CID 170275624) has the molecular formula C49H82N10O13S2 and a molecular weight of 1083.39 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide.

Molecular Properties

Compound Name(2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide
PubChem CID170275624
Molecular FormulaC49H82N10O13S2
Molecular Weight1083.39 g/mol
Exact Mass1082.55
IUPAC Name(2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C2(CCOCC2)NC(O)CCSCc2cccc(n2)CSC[C@@H](C(=O)NC2CCN(CC(=O)N[C@H](CCC(=O)NCC[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)CC2)NC1=O
InChIInChI=1S/C49H82N10O13S2/c1-5-30(4)42-47(70)55-36(46(69)53-31-12-18-59(19-13-31)24-41(65)54-34(44(50)67)9-10-39(63)51-17-11-37(61)43(66)38(62)25-60)28-74-27-33-8-6-7-32(52-33)26-73-22-14-40(64)58-49(15-20-72-21-16-49)48(71)56-35(23-29(2)3)45(68)57-42/h6-8,29-31,34-38,40,42-43,58,60-62,64,66H,5,9-28H2,1-4H3,(H2,50,67)(H,51,63)(H,53,69)(H,54,65)(H,55,70)(H,56,71)(H,57,68)/t30-,34+,35-,36-,37+,38+,40?,42-,43-/m0/s1
InChIKeyCVRRXUPTHIUMLI-YVDCEBPZSA-N
XLogP-2.13
TPSA356.23 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.39
LogP ≤ 5-2.13
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Analyze (2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide?
The IUPAC name of (2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide (CID 170275624) is (2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]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-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide?
The canonical SMILES for (2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C2(CCOCC2)NC(O)CCSCc2cccc(n2)CSC[C@@H](C(=O)NC2CCN(CC(=O)N[C@H](CCC(=O)NCC[C@@H](O)[C@H](O)[C@H](O)CO)C(N)=O)CC2)NC1=O.
What is the InChIKey of (2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide?
The InChIKey is CVRRXUPTHIUMLI-YVDCEBPZSA-N. The full InChI is InChI=1S/C49H82N10O13S2/c1-5-30(4)42-47(70)55-36(46(69)53-31-12-18-59(19-13-31)24-41(65)54-34(44(50)67)9-10-39(63)51-17-11-37(61)43(66)38(62)25-60)28-74-27-33-8-6-7-32(52-33)26-73-22-14-40(64)58-49(15-20-72-21-16-49)48(71)56-35(23-29(2)3)45(68)57-42/h6-8,29-31,34-38,40,42-43,58,60-62,64,66H,5,9-28H2,1-4H3,(H2,50,67)(H,51,63)(H,53,69)(H,54,65)(H,55,70)(H,56,71)(H,57,68)/t30-,34+,35-,36-,37+,38+,40?,42-,43-/m0/s1.
What are the key properties of (2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide?
(2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]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 -2.13, 19 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-[[(5R,8S,11S)-8-[(2S)-butan-2-yl]-16-hydroxy-11-(2-methylpropyl)-7,10,13-trioxospiro[3,19-dithia-6,9,12,15,25-pentazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-14,4'-oxane]-5-carbonyl]amino]piperidin-1-yl]acetyl]amino]-N'-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]pentanediamide is sourced from PubChem (CID 170275624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).