(8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid

C83H106N14O14S — CID 122187534

About (8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid

(8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid (PubChem CID 122187534) has the molecular formula C83H106N14O14S and a molecular weight of 1555.91 g/mol. Its IUPAC name is (8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid
• PubChem CID: 122187534
• Molecular Formula: C83H106N14O14S
• Molecular Weight: 1555.91 g/mol
• Exact Mass: 1554.77
• IUPAC Name: (8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)C[C@@H](NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C
• InChI: InChI=1S/C83H106N14O14S/c1-49(84-9)73(98)90-71(82(3,4)5)79(104)95-45-55-17-15-16-36-110-62-30-24-51(25-31-62)39-67(81(106)107)88-75(100)65(40-53-22-28-56-18-11-13-20-58(56)37-53)86-78(103)69-44-61(47-96(69)80(105)72(83(6,7)8)91-74(99)50(2)85-10)97-46-60(92-94-97)48-111-63-32-26-52(27-33-63)43-70(93-112(108,109)64-34-35-64)89-76(101)66(87-77(102)68(95)42-55)41-54-23-29-57-19-12-14-21-59(57)38-54/h11-14,18-33,37-38,46,49-50,55,61,64-72,84-85,93H,15-17,34-36,39-45,47-48H2,1-10H3,(H,86,103)(H,87,102)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)/t49-,50-,55-,61-,65-,66-,67-,68-,69-,70+,71+,72+/m0/s1
• InChIKey: MLQVQPMTZJBGEY-VGEDNRJQSA-N
• XLogP: 5.70
• TPSA: 371.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1555.91
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid?

The IUPAC name of (8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid (CID 122187534) is (8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid.

What is the SMILES notation for (8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid?

The canonical SMILES for (8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)C[C@@H](NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C.

What is the InChIKey of (8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid?

The InChIKey is MLQVQPMTZJBGEY-VGEDNRJQSA-N. The full InChI is InChI=1S/C83H106N14O14S/c1-49(84-9)73(98)90-71(82(3,4)5)79(104)95-45-55-17-15-16-36-110-62-30-24-51(25-31-62)39-67(81(106)107)88-75(100)65(40-53-22-28-56-18-11-13-20-58(56)37-53)86-78(103)69-44-61(47-96(69)80(105)72(83(6,7)8)91-74(99)50(2)85-10)97-46-60(92-94-97)48-111-63-32-26-52(27-33-63)43-70(93-112(108,109)64-34-35-64)89-76(101)66(87-77(102)68(95)42-55)41-54-23-29-57-19-12-14-21-59(57)38-54/h11-14,18-33,37-38,46,49-50,55,61,64-72,84-85,93H,15-17,34-36,39-45,47-48H2,1-10H3,(H,86,103)(H,87,102)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)/t49-,50-,55-,61-,65-,66-,67-,68-,69-,70+,71+,72+/m0/s1.

What are the key properties of (8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid?

(8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid has a molecular weight of 1555.91 g/mol, XLogP of 5.70, 16 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S,17S,28S,31S,34S,37R)-37-(cyclopropylsulfonylamino)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,39(43),40,45-octaene-17-carboxylic acid is sourced from PubChem (CID 122187534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).