(2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide

C68H117N7O35 — CID 153307843

About (2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide

(2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide (PubChem CID 153307843) has the molecular formula C68H117N7O35 and a molecular weight of 1592.70 g/mol. Its IUPAC name is (2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 153307843
• Molecular Formula: C68H117N7O35
• Molecular Weight: 1592.70 g/mol
• Exact Mass: 1591.76
• IUPAC Name: (2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide
• SMILES: NC(N)=NCCC[C@H](N)C(=O)NCCOCCN1CCCCN(CCC23CC4CC(CC(C4)C2)C3)C[C@H]2O[C@@H]3O[C@H]4C(O)C(O)[C@H](O[C@@H]4CO)O[C@H]4C(O)C(O)[C@H](O[C@@H]4CO)O[C@H]4C(O)C(O)[C@H](O[C@@H]4C1)O[C@H]1C(O)C(O)[C@H](O[C@@H]1CO)O[C@H]1C(O)C(O)[C@H](O[C@@H]1CO)O[C@H]1C(O)C(O)[C@H](O[C@@H]1CO)O[C@H]2C(O)C3O
• InChI: InChI=1S/C68H117N7O35/c69-30(4-3-6-73-67(70)71)59(95)72-7-12-96-13-11-75-9-2-1-8-74(10-5-68-17-27-14-28(18-68)16-29(15-27)19-68)20-31-52-38(81)45(88)60(97-31)106-54-33(22-76)101-64(49(92)42(54)85)108-57-36(25-79)100-63(48(91)41(57)84)105-53-32(21-75)98-61(46(89)39(53)82)107-55-34(23-77)102-65(50(93)43(55)86)110-58-37(26-80)103-66(51(94)44(58)87)109-56-35(24-78)99-62(104-52)47(90)40(56)83/h27-58,60-66,76-94H,1-26,69H2,(H,72,95)(H4,70,71,73)/t27?,28?,29?,30-,31+,32+,33+,34+,35+,36+,37+,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52+,53+,54+,55+,56+,57+,58+,60+,61+,62+,63+,64+,65+,66+,68?/m0/s1
• InChIKey: RMTIEBOQUXBOPL-AINDQFPCSA-N
• XLogP: -12.70
• TPSA: 648.82 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 39
• Rotatable Bonds: 19
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.70
LogP ≤ 5	-12.70
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide (CID 153307843) is (2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide is NC(N)=NCCC[C@H](N)C(=O)NCCOCCN1CCCCN(CCC23CC4CC(CC(C4)C2)C3)C[C@H]2O[C@@H]3O[C@H]4C(O)C(O)[C@H](O[C@@H]4CO)O[C@H]4C(O)C(O)[C@H](O[C@@H]4CO)O[C@H]4C(O)C(O)[C@H](O[C@@H]4C1)O[C@H]1C(O)C(O)[C@H](O[C@@H]1CO)O[C@H]1C(O)C(O)[C@H](O[C@@H]1CO)O[C@H]1C(O)C(O)[C@H](O[C@@H]1CO)O[C@H]2C(O)C3O.

What is the InChIKey of (2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide?

The InChIKey is RMTIEBOQUXBOPL-AINDQFPCSA-N. The full InChI is InChI=1S/C68H117N7O35/c69-30(4-3-6-73-67(70)71)59(95)72-7-12-96-13-11-75-9-2-1-8-74(10-5-68-17-27-14-28(18-68)16-29(15-27)19-68)20-31-52-38(81)45(88)60(97-31)106-54-33(22-76)101-64(49(92)42(54)85)108-57-36(25-79)100-63(48(91)41(57)84)105-53-32(21-75)98-61(46(89)39(53)82)107-55-34(23-77)102-65(50(93)43(55)86)110-58-37(26-80)103-66(51(94)44(58)87)109-56-35(24-78)99-62(104-52)47(90)40(56)83/h27-58,60-66,76-94H,1-26,69H2,(H,72,95)(H4,70,71,73)/t27?,28?,29?,30-,31+,32+,33+,34+,35+,36+,37+,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52+,53+,54+,55+,56+,57+,58+,60+,61+,62+,63+,64+,65+,66+,68?/m0/s1.

What are the key properties of (2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide?

(2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide has a molecular weight of 1592.70 g/mol, XLogP of -12.70, 19 rotatable bonds, 23 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[2-[(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,21R,23S,24R,26R,28S,29R,31R,33S,37R,46R)-44-[2-(1-adamantyl)ethyl]-19,20,34,35,48,49,50,51,52,53,54,55,56,57-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,47-tetradecaoxa-39,44-diazanonacyclo[19.14.12.23,6.28,11.213,16.223,26.228,31.018,46.033,37]heptapentacontan-39-yl]ethoxy]ethyl]-2-amino-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 153307843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).