(8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid

C81H98N18O14 — CID 138106684

About (8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid

(8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid (PubChem CID 138106684) has the molecular formula C81H98N18O14 and a molecular weight of 1547.79 g/mol. Its IUPAC name is (8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid.

Molecular Properties

• Compound Name: (8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid
• PubChem CID: 138106684
• Molecular Formula: C81H98N18O14
• Molecular Weight: 1547.79 g/mol
• Exact Mass: 1546.75
• IUPAC Name: (8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C1NOC(=O)N1)Cc1ccc(cc1)OCc1cn(nn1)[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C
• InChI: InChI=1S/C81H98N18O14/c1-45(82-9)70(100)88-67(80(3,4)5)76(106)96-33-31-63-65(96)74(104)85-60(39-49-19-25-51-15-11-13-17-53(51)35-49)72(102)84-59(69-90-79(110)113-93-69)37-47-21-27-57(28-22-47)111-43-55-41-99(95-91-55)64-32-34-97(77(107)68(81(6,7)8)89-71(101)46(2)83-10)66(64)75(105)86-61(40-50-20-26-52-16-12-14-18-54(52)36-50)73(103)87-62(78(108)109)38-48-23-29-58(30-24-48)112-44-56-42-98(63)94-92-56/h11-30,35-36,41-42,45-46,59-69,82-83,93H,31-34,37-40,43-44H2,1-10H3,(H,84,102)(H,85,104)(H,86,105)(H,87,103)(H,88,100)(H,89,101)(H,90,110)(H,108,109)/t45-,46-,59-,60-,61-,62+,63+,64+,65-,66-,67+,68+,69?/m0/s1
• InChIKey: UQIABNUSPIWYFU-VABLOGRGSA-N
• XLogP: 3.77
• TPSA: 406.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.79
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid?

The IUPAC name of (8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid (CID 138106684) is (8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid.

What is the SMILES notation for (8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid?

The canonical SMILES for (8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C1NOC(=O)N1)Cc1ccc(cc1)OCc1cn(nn1)[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C.

What is the InChIKey of (8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid?

The InChIKey is UQIABNUSPIWYFU-VABLOGRGSA-N. The full InChI is InChI=1S/C81H98N18O14/c1-45(82-9)70(100)88-67(80(3,4)5)76(106)96-33-31-63-65(96)74(104)85-60(39-49-19-25-51-15-11-13-17-53(51)35-49)72(102)84-59(69-90-79(110)113-93-69)37-47-21-27-57(28-22-47)111-43-55-41-99(95-91-55)64-32-34-97(77(107)68(81(6,7)8)89-71(101)46(2)83-10)66(64)75(105)86-61(40-50-20-26-52-16-12-14-18-54(52)36-50)73(103)87-62(78(108)109)38-48-23-29-58(30-24-48)112-44-56-42-98(63)94-92-56/h11-30,35-36,41-42,45-46,59-69,82-83,93H,31-34,37-40,43-44H2,1-10H3,(H,84,102)(H,85,104)(H,86,105)(H,87,103)(H,88,100)(H,89,101)(H,90,110)(H,108,109)/t45-,46-,59-,60-,61-,62+,63+,64+,65-,66-,67+,68+,69?/m0/s1.

What are the key properties of (8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid?

(8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid has a molecular weight of 1547.79 g/mol, XLogP of 3.77, 14 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,12S,15S,18R,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-40-(5-oxo-1,2,4-oxadiazolidin-3-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18-carboxylic acid is sourced from PubChem (CID 138106684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).