(5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide

C71H91N17O12S2 — CID 153031019

About (5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide

(5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide (PubChem CID 153031019) has the molecular formula C71H91N17O12S2 and a molecular weight of 1438.75 g/mol. Its IUPAC name is (5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide
• PubChem CID: 153031019
• Molecular Formula: C71H91N17O12S2
• Molecular Weight: 1438.75 g/mol
• Exact Mass: 1437.65
• IUPAC Name: (5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide
• SMILES: C#CCCC(=O)N[C@H](C(=O)N[C@@H]1CSCc2ccccc2CSC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O)C(CC)CC
• InChI: InChI=1S/C71H91N17O12S2/c1-7-11-25-59(90)87-61(43(9-3)10-4)71(100)86-57-37-102-35-45-22-16-15-21-44(45)34-101-36-56(85-63(92)41(6)79-64(93)55(30-58(72)89)83-69(57)98)68(97)81-52(26-42-19-13-12-14-20-42)65(94)82-54(29-48-33-75-39-78-48)67(96)88-60(40(5)8-2)70(99)84-53(27-46-31-76-50-24-18-17-23-49(46)50)66(95)80-51(62(73)91)28-47-32-74-38-77-47/h1,12-24,31-33,38-41,43,51-57,60-61,76H,8-11,25-30,34-37H2,2-6H3,(H2,72,89)(H2,73,91)(H,74,77)(H,75,78)(H,79,93)(H,80,95)(H,81,97)(H,82,94)(H,83,98)(H,84,99)(H,85,92)(H,86,100)(H,87,90)(H,88,96)/t40-,41-,51-,52-,53-,54-,55-,56+,57+,60?,61-/m0/s1
• InChIKey: VDUSQEZIMFWQPH-HSPMKESGSA-N
• XLogP: 1.19
• TPSA: 450.33 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.75
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide?

The IUPAC name of (5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide (CID 153031019) is (5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide.

What is the SMILES notation for (5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide?

The canonical SMILES for (5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide is C#CCCC(=O)N[C@H](C(=O)N[C@@H]1CSCc2ccccc2CSC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O)C(CC)CC.

What is the InChIKey of (5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide?

The InChIKey is VDUSQEZIMFWQPH-HSPMKESGSA-N. The full InChI is InChI=1S/C71H91N17O12S2/c1-7-11-25-59(90)87-61(43(9-3)10-4)71(100)86-57-37-102-35-45-22-16-15-21-44(45)34-101-36-56(85-63(92)41(6)79-64(93)55(30-58(72)89)83-69(57)98)68(97)81-52(26-42-19-13-12-14-20-42)65(94)82-54(29-48-33-75-39-78-48)67(96)88-60(40(5)8-2)70(99)84-53(27-46-31-76-50-24-18-17-23-49(46)50)66(95)80-51(62(73)91)28-47-32-74-38-77-47/h1,12-24,31-33,38-41,43,51-57,60-61,76H,8-11,25-30,34-37H2,2-6H3,(H2,72,89)(H2,73,91)(H,74,77)(H,75,78)(H,79,93)(H,80,95)(H,81,97)(H,82,94)(H,83,98)(H,84,99)(H,85,92)(H,86,100)(H,87,90)(H,88,96)/t40-,41-,51-,52-,53-,54-,55-,56+,57+,60?,61-/m0/s1.

What are the key properties of (5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide?

(5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide has a molecular weight of 1438.75 g/mol, XLogP of 1.19, 31 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide is sourced from PubChem (CID 153031019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).