2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid

C44H62N10O12S2 — CID 155296823

IUPAC2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
SMILESCCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSc3[nH]c4ccc(NC(=O)CCCS)cc4c3C[C@@H](NC1=O)C(=O)NCC(=O)NC[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2
InChIInChI=1S/C44H62N10O12S2/c1-5-21(3)27-16-45-34(57)17-47-39(62)29-14-26-25-12-23(48-33(56)8-7-11-67)9-10-28(25)52-43(26)68-20-31(49-35(58)18-46-38(27)61)40(63)51-30(15-36(59)60)44(66)54-19-24(55)13-32(54)41(64)53-37(22(4)6-2)42(65)50-29/h9-10,12,21-22,24,27,29-32,37,52,55,67H,5-8,11,13-20H2,1-4H3,(H,45,57)(H,46,61)(H,47,62)(H,48,56)(H,49,58)(H,50,65)(H,51,63)(H,53,64)(H,59,60)/t21-,22?,24+,27-,29+,30-,31-,32-,37-/m0/s1
InChIKeyVNFYOXYPTCTWNP-RVWXKXNQSA-N
MW987.17 g/mol
LogP-1.09
Rot. Bonds10

About 2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid

2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid (PubChem CID 155296823) has the molecular formula C44H62N10O12S2 and a molecular weight of 987.17 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
PubChem CID155296823
Molecular FormulaC44H62N10O12S2
Molecular Weight987.17 g/mol
Exact Mass986.40
IUPAC Name2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
SMILESCCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSc3[nH]c4ccc(NC(=O)CCCS)cc4c3C[C@@H](NC1=O)C(=O)NCC(=O)NC[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2
InChIInChI=1S/C44H62N10O12S2/c1-5-21(3)27-16-45-34(57)17-47-39(62)29-14-26-25-12-23(48-33(56)8-7-11-67)9-10-28(25)52-43(26)68-20-31(49-35(58)18-46-38(27)61)40(63)51-30(15-36(59)60)44(66)54-19-24(55)13-32(54)41(64)53-37(22(4)6-2)42(65)50-29/h9-10,12,21-22,24,27,29-32,37,52,55,67H,5-8,11,13-20H2,1-4H3,(H,45,57)(H,46,61)(H,47,62)(H,48,56)(H,49,58)(H,50,65)(H,51,63)(H,53,64)(H,59,60)/t21-,22?,24+,27-,29+,30-,31-,32-,37-/m0/s1
InChIKeyVNFYOXYPTCTWNP-RVWXKXNQSA-N
XLogP-1.09
TPSA326.43 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.17
LogP ≤ 5-1.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid?
The IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid (CID 155296823) is 2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid.
What is the SMILES notation for 2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid?
The canonical SMILES for 2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid is CCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSc3[nH]c4ccc(NC(=O)CCCS)cc4c3C[C@@H](NC1=O)C(=O)NCC(=O)NC[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2.
What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid?
The InChIKey is VNFYOXYPTCTWNP-RVWXKXNQSA-N. The full InChI is InChI=1S/C44H62N10O12S2/c1-5-21(3)27-16-45-34(57)17-47-39(62)29-14-26-25-12-23(48-33(56)8-7-11-67)9-10-28(25)52-43(26)68-20-31(49-35(58)18-46-38(27)61)40(63)51-30(15-36(59)60)44(66)54-19-24(55)13-32(54)41(64)53-37(22(4)6-2)42(65)50-29/h9-10,12,21-22,24,27,29-32,37,52,55,67H,5-8,11,13-20H2,1-4H3,(H,45,57)(H,46,61)(H,47,62)(H,48,56)(H,49,58)(H,50,65)(H,51,63)(H,53,64)(H,59,60)/t21-,22?,24+,27-,29+,30-,31-,32-,37-/m0/s1.
What are the key properties of 2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid?
2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid has a molecular weight of 987.17 g/mol, XLogP of -1.09, 10 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,8R,10S,13S,16R,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,37,40-octaoxo-21-(4-sulfanylbutanoylamino)-27-thia-3,6,12,15,25,29,32,36,39-nonazapentacyclo[14.12.12.06,10.018,26.019,24]tetraconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid is sourced from PubChem (CID 155296823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).