(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid

C78H88N16O14 — CID 71581837

About (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid

(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid (PubChem CID 71581837) has the molecular formula C78H88N16O14 and a molecular weight of 1473.66 g/mol. Its IUPAC name is (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid
• PubChem CID: 71581837
• Molecular Formula: C78H88N16O14
• Molecular Weight: 1473.66 g/mol
• Exact Mass: 1472.67
• IUPAC Name: (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)C(NC(=O)[C@H](C)NC)c2ccccc2)C1)c1ccccc1
• InChI: InChI=1S/C78H88N16O14/c1-47(79-3)69(95)85-67(53-21-13-7-14-22-53)75(101)91-43-57-39-65(91)73(99)81-61(35-29-49-17-9-5-10-18-49)71(97)83-63(77(103)104)37-51-27-33-60(34-28-51)108-46-56-42-94(90-88-56)58-40-66(92(44-58)76(102)68(54-23-15-8-16-24-54)86-70(96)48(2)80-4)74(100)82-62(36-30-50-19-11-6-12-20-50)72(98)84-64(78(105)106)38-52-25-31-59(32-26-52)107-45-55-41-93(57)89-87-55/h5-28,31-34,41-42,47-48,57-58,61-68,79-80H,29-30,35-40,43-46H2,1-4H3,(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,103,104)(H,105,106)/t47-,48-,57-,58-,61-,62-,63-,64-,65-,66-,67?,68?/m0/s1
• InChIKey: HGDJJINLSBXDKR-VGFYWEFVSA-N
• XLogP: 3.42
• TPSA: 393.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.66
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid?

The IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid (CID 71581837) is (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid.

What is the SMILES notation for (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid?

The canonical SMILES for (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid is CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)C(NC(=O)[C@H](C)NC)c2ccccc2)C1)c1ccccc1.

What is the InChIKey of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid?

The InChIKey is HGDJJINLSBXDKR-VGFYWEFVSA-N. The full InChI is InChI=1S/C78H88N16O14/c1-47(79-3)69(95)85-67(53-21-13-7-14-22-53)75(101)91-43-57-39-65(91)73(99)81-61(35-29-49-17-9-5-10-18-49)71(97)83-63(77(103)104)37-51-27-33-60(34-28-51)108-46-56-42-94(90-88-56)58-40-66(92(44-58)76(102)68(54-23-15-8-16-24-54)86-70(96)48(2)80-4)74(100)82-62(36-30-50-19-11-6-12-20-50)72(98)84-64(78(105)106)38-52-25-31-59(32-26-52)107-45-55-41-93(57)89-87-55/h5-28,31-34,41-42,47-48,57-58,61-68,79-80H,29-30,35-40,43-46H2,1-4H3,(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,103,104)(H,105,106)/t47-,48-,57-,58-,61-,62-,63-,64-,65-,66-,67?,68?/m0/s1.

What are the key properties of (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid?

(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid has a molecular weight of 1473.66 g/mol, XLogP of 3.42, 18 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]-12,15,33,36-tetraoxo-14,35-bis(2-phenylethyl)-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid is sourced from PubChem (CID 71581837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).