(2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide

C58H95N15O17 — CID 59709674

About (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide

(2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 59709674) has the molecular formula C58H95N15O17 and a molecular weight of 1274.49 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide
• PubChem CID: 59709674
• Molecular Formula: C58H95N15O17
• Molecular Weight: 1274.49 g/mol
• Exact Mass: 1273.70
• IUPAC Name: (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide
• SMILES: CC[C@H](C)C1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)C([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC2CC2)NC(=O)[C@H](N)CC(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)C([C@H](O)C(N)=O)NC(=O)CNC(=O)C([C@H](C)O)NC1=O
• InChI: InChI=1S/C58H95N15O17/c1-10-29(8)39-53(85)71-40(30(9)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-15-12-11-13-16-32)43(73-51(83)36(23-31-18-19-31)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)28(6)7)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)17-14-20-63-58(61)62/h11-13,15-16,26-31,33-37,39-46,74-75,77-78H,10,14,17-25,59H2,1-9H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)/t29-,30-,33+,34+,35-,36-,37-,39?,40?,41?,42?,43-,44+,45-,46+/m0/s1
• InChIKey: IZZKMUKKQPXTPP-WKQFPTPGSA-N
• XLogP: -5.68
• TPSA: 531.73 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.49
LogP ≤ 5	-5.68
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

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 (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide?

The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide (CID 59709674) is (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide is CC[C@H](C)C1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)C([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC2CC2)NC(=O)[C@H](N)CC(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)C([C@H](O)C(N)=O)NC(=O)CNC(=O)C([C@H](C)O)NC1=O.

What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide?

The InChIKey is IZZKMUKKQPXTPP-WKQFPTPGSA-N. The full InChI is InChI=1S/C58H95N15O17/c1-10-29(8)39-53(85)71-40(30(9)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-15-12-11-13-16-32)43(73-51(83)36(23-31-18-19-31)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)28(6)7)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)17-14-20-63-58(61)62/h11-13,15-16,26-31,33-37,39-46,74-75,77-78H,10,14,17-25,59H2,1-9H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)/t29-,30-,33+,34+,35-,36-,37-,39?,40?,41?,42?,43-,44+,45-,46+/m0/s1.

What are the key properties of (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide?

(2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 1274.49 g/mol, XLogP of -5.68, 23 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2S)-1-[[(3S,18R,21S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 59709674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).