(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid

C64H108N14O16S2 — CID 158245119

About (2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 158245119) has the molecular formula C64H108N14O16S2 and a molecular weight of 1393.78 g/mol. Its IUPAC name is (2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid
• PubChem CID: 158245119
• Molecular Formula: C64H108N14O16S2
• Molecular Weight: 1393.78 g/mol
• Exact Mass: 1392.75
• IUPAC Name: (2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C2CCOCC2)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N2[C@@H](C[C@@H]3CCCC[C@@H]32)C(=O)N[C@@H]([C@@H](C)CC)C(=O)C1)C(=O)O
• InChI: InChI=1S/C64H108N14O16S2/c1-9-34(6)50-48(81)28-39(53(82)76-52(63(92)93)36(8)11-3)31-95-96-32-44(73-60(89)51(35(7)10-2)75-59(88)49(65)37-20-24-94-25-21-37)57(86)72-42(29-79)55(84)69-40(17-14-22-68-64(66)67)54(83)71-43(30-80)56(85)70-41(26-33(4)5)61(90)77-23-15-19-46(77)62(91)78-45-18-13-12-16-38(45)27-47(78)58(87)74-50/h33-47,49-52,79-80H,9-32,65H2,1-8H3,(H,69,84)(H,70,85)(H,71,83)(H,72,86)(H,73,89)(H,74,87)(H,75,88)(H,76,82)(H,92,93)(H4,66,67,68)/t34-,35-,36-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-,50-,51-,52-/m0/s1
• InChIKey: GGAFKAMIUFTIAO-HYIFIKLKSA-N
• XLogP: -0.95
• TPSA: 467.90 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.78
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid (CID 158245119) is (2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C2CCOCC2)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N2[C@@H](C[C@@H]3CCCC[C@@H]32)C(=O)N[C@@H]([C@@H](C)CC)C(=O)C1)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid?

The InChIKey is GGAFKAMIUFTIAO-HYIFIKLKSA-N. The full InChI is InChI=1S/C64H108N14O16S2/c1-9-34(6)50-48(81)28-39(53(82)76-52(63(92)93)36(8)11-3)31-95-96-32-44(73-60(89)51(35(7)10-2)75-59(88)49(65)37-20-24-94-25-21-37)57(86)72-42(29-79)55(84)69-40(17-14-22-68-64(66)67)54(83)71-43(30-80)56(85)70-41(26-33(4)5)61(90)77-23-15-19-46(77)62(91)78-45-18-13-12-16-38(45)27-47(78)58(87)74-50/h33-47,49-52,79-80H,9-32,65H2,1-8H3,(H,69,84)(H,70,85)(H,71,83)(H,72,86)(H,73,89)(H,74,87)(H,75,88)(H,76,82)(H,92,93)(H4,66,67,68)/t34-,35-,36-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-,50-,51-,52-/m0/s1.

What are the key properties of (2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 1393.78 g/mol, XLogP of -0.95, 22 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S,39S)-21-[[(2S,3S)-2-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,30-heptazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 158245119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).