(4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid

C70H92N16O14 — CID 118429237

About (4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid

(4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid (PubChem CID 118429237) has the molecular formula C70H92N16O14 and a molecular weight of 1381.60 g/mol. Its IUPAC name is (4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid.

Molecular Properties

• Compound Name: (4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid
• PubChem CID: 118429237
• Molecular Formula: C70H92N16O14
• Molecular Weight: 1381.60 g/mol
• Exact Mass: 1380.70
• IUPAC Name: (4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)[C@H](C(=O)O)CCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc3cn(nn3)[C@H](C(=O)O)CCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]21)C(C)(C)C
• InChI: InChI=1S/C70H92N16O14/c1-39(71-9)59(87)77-57(69(3,4)5)65(93)83-29-25-53-55(83)63(91)75-49(33-41-19-21-43-15-11-13-17-45(43)31-41)61(89)73-27-23-52(68(97)98)86-36-48(80-82-86)38-100-54-26-30-84(66(94)58(70(6,7)8)78-60(88)40(2)72-10)56(54)64(92)76-50(34-42-20-22-44-16-12-14-18-46(44)32-42)62(90)74-28-24-51(67(95)96)85-35-47(37-99-53)79-81-85/h11-22,31-32,35-36,39-40,49-58,71-72H,23-30,33-34,37-38H2,1-10H3,(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,87)(H,78,88)(H,95,96)(H,97,98)/t39-,40-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+/m0/s1
• InChIKey: SLDGGQPUIMOVMN-LUYVCQRVSA-N
• XLogP: 1.86
• TPSA: 393.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.60
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid?

The IUPAC name of (4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid (CID 118429237) is (4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid.

What is the SMILES notation for (4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid?

The canonical SMILES for (4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)[C@H](C(=O)O)CCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc3cn(nn3)[C@H](C(=O)O)CCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]21)C(C)(C)C.

What is the InChIKey of (4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid?

The InChIKey is SLDGGQPUIMOVMN-LUYVCQRVSA-N. The full InChI is InChI=1S/C70H92N16O14/c1-39(71-9)59(87)77-57(69(3,4)5)65(93)83-29-25-53-55(83)63(91)75-49(33-41-19-21-43-15-11-13-17-45(43)31-41)61(89)73-27-23-52(68(97)98)86-36-48(80-82-86)38-100-54-26-30-84(66(94)58(70(6,7)8)78-60(88)40(2)72-10)56(54)64(92)76-50(34-42-20-22-44-16-12-14-18-46(44)32-42)62(90)74-28-24-51(67(95)96)85-35-47(37-99-53)79-81-85/h11-22,31-32,35-36,39-40,49-58,71-72H,23-30,33-34,37-38H2,1-10H3,(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,87)(H,78,88)(H,95,96)(H,97,98)/t39-,40-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+/m0/s1.

What are the key properties of (4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid?

(4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid has a molecular weight of 1381.60 g/mol, XLogP of 1.86, 14 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8S,11S,16S,23R,27S,30S,35S)-7,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-11,30-bis(naphthalen-2-ylmethyl)-9,12,28,31-tetraoxo-3,22-dioxa-7,10,13,17,18,19,26,29,32,36,37,38-dodecazapentacyclo[34.2.1.117,20.04,8.023,27]tetraconta-1(39),18,20(40),37-tetraene-16,35-dicarboxylic acid is sourced from PubChem (CID 118429237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).